#include <PNOGuessFunctions.h>
Public Member Functions | |
| SolidHarmonicGaussian (const Atom &atom, const double e, int l, int m) | |
| double | operator() (const coord_3d &xyz) const |
| template<typename T > | |
| int | sgn (T val) const |
| Level | special_level () const final |
| Override this to change the minimum level of refinement at special points (default is 6) | |
| std::vector< coord_3d > | special_points () const final |
| Override this to return list of special points to be refined more deeply. | |
 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) | |
| virtual bool | provides_coeff () const |
| does this functor directly provide sum coefficients? or only function values? | |
| 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? | |
| void | set_length_scale (double lo) |
| adapt the special level to resolve the smallest length scale | |
| virtual bool | supports_vectorized () const |
| Does the interface support a vectorized operator()? | |
| virtual coeffT | values (const keyT &key, const Tensor< double > &tensor) const |
Public Attributes | |
| double | exponent |
| exponent | |
| int | l |
| int | m |
| (real) solid harmonic quanta | |
| double | x |
| double | y |
| double | z |
| origin | |
| double | Z |
| Public Attributes inherited from madness::FunctionFunctorInterface< double, 3 > | |
| Level | special_level_ |
Additional Inherited Members | |
| Public Types inherited from madness::FunctionFunctorInterface< double, 3 > | |
| typedef GenTensor< double > | coeffT |
| typedef Key< NDIM > | keyT |
| typedef double | value_type |
Detailed Description
real solid harmonic Gaussian
Constructor & Destructor Documentation
◆ SolidHarmonicGaussian()
|
inline |
Member Function Documentation
◆ operator()()
References std::abs(), exponent, l, m, MADNESS_EXCEPTION, madness::nonlinear_vector_solver(), pow(), madness::r2(), x, y, and z.
◆ sgn()
References T().
◆ special_level()
|
inlinefinalvirtual |
Override this to change the minimum level of refinement at special points (default is 6)
Reimplemented from madness::FunctionFunctorInterface< double, 3 >.
References exponent, madness::nonlinear_vector_solver(), and madness::FunctionDefaults< NDIM >::set_length_scale().
◆ special_points()
|
inlinefinalvirtual |
Override this to return list of special points to be refined more deeply.
Reimplemented from madness::FunctionFunctorInterface< double, 3 >.
Member Data Documentation
◆ exponent
| double madness::BasisFunctions::SolidHarmonicGaussian::exponent |
exponent
Referenced by operator()(), and special_level().
◆ l
| int madness::BasisFunctions::SolidHarmonicGaussian::l |
Referenced by operator()().
◆ m
| int madness::BasisFunctions::SolidHarmonicGaussian::m |
(real) solid harmonic quanta
Referenced by operator()().
◆ x
| double madness::BasisFunctions::SolidHarmonicGaussian::x |
Referenced by operator()(), and special_points().
◆ y
| double madness::BasisFunctions::SolidHarmonicGaussian::y |
Referenced by operator()(), and special_points().
◆ z
| double madness::BasisFunctions::SolidHarmonicGaussian::z |
origin
Referenced by operator()(), and special_points().
◆ Z
| double madness::BasisFunctions::SolidHarmonicGaussian::Z |
The documentation for this class was generated from the following files:
