#include <potentialmanager.h>
Inheritance diagram for madness::SAPFunctor:
Collaboration diagram for madness::SAPFunctor:
Public Member Functions | |
| SAPFunctor (const Atom &atom, double smoothing_param, const BoundaryConditions< 3 > &bc=FunctionDefaults< 3 >::get_bc(), const Tensor< double > &cell=FunctionDefaults< 3 >::get_cell(), int special_level=15) | |
| double | operator() (const coord_3d &x) const |
 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 Level | special_level () const |
| Override this to change the minimum level of refinement at special points (default is 6) | |
| virtual std::vector< Vector< double, NDIM > > | special_points () const |
| Override this to return list of special points to be refined more deeply. | |
| virtual bool | supports_vectorized () const |
| Does the interface support a vectorized operator()? | |
| virtual coeffT | values (const keyT &key, const Tensor< double > &tensor) const |
Private Attributes | |
| const Atom & | atom |
| BoundaryConditions< 3 > | bc_ |
| Tensor< double > | cell |
| double | smoothing_param |
| int | special_level_ = 15 |
| std::vector< coord_3d > | special_points_ |
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_ |
Constructor & Destructor Documentation
◆ SAPFunctor()
| madness::SAPFunctor::SAPFunctor | ( | const Atom & | atom, |
| double | smoothing_param, | ||
| const BoundaryConditions< 3 > & | bc = FunctionDefaults<3>::get_bc(), |
||
| const Tensor< double > & | cell = FunctionDefaults<3>::get_cell(), |
||
| int | special_level = 15 |
||
| ) |
Generic constructor, can handle open and periodic boundaries
- Parameters
-
molecule atoms smoothing_param controls smoothness of 1/r potential. bc boundary conditions cell simulation cell (unit cell, if periodic) special_level the initial refinement level
References atom, and madness::Atom::get_coords().
Member Function Documentation
◆ operator()()
| double madness::SAPFunctor::operator() | ( | const coord_3d & | x | ) | const |
References atom, bc_, cell, madness::Atom::q, madness::SAPCharges, madness::smoothed_potential(), smoothing_param, sum, madness::Atom::x, madness::Atom::y, and madness::Atom::z.
Member Data Documentation
◆ atom
|
private |
Referenced by SAPFunctor(), and operator()().
◆ bc_
|
private |
Referenced by operator()().
◆ cell
|
private |
Referenced by operator()().
◆ smoothing_param
|
private |
Referenced by operator()().
◆ special_level_
|
private |
◆ special_points_
|
private |
The documentation for this class was generated from the following files:
