MADNESS 0.10.1
Public Member Functions | Private Attributes | List of all members
madness::molecular_grid< NDIM > Class Template Reference

given a molecule, return a suitable grid More...

#include <lowrankfunction.h>

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Public Member Functions

 molecular_grid (const Molecule &molecule, std::shared_ptr< gridbase > grid)
 ctor takes molecule and grid builder
 
 molecular_grid (const std::vector< Vector< double, NDIM > > origins, const LowRankFunctionParameters &params)
 ctor takes centers of the grid and the grid parameters
 
 molecular_grid (const std::vector< Vector< double, NDIM > > origins, std::shared_ptr< gridbase > grid)
 ctor takes centers of the grid and the grid builder
 
std::vector< Vector< double, NDIM > > get_grid () const
 
- Public Member Functions inherited from madness::gridbase
virtual ~gridbase ()=default
 
double get_radius () const
 
double get_volume_element () const
 
template<std::size_t NDIM>
void visualize (const std::string filename, const std::vector< Vector< double, NDIM > > &grid) const
 

Private Attributes

std::vector< Vector< double, NDIM > > centers
 
std::shared_ptr< gridbasegrid_builder
 

Additional Inherited Members

- Protected Attributes inherited from madness::gridbase
bool do_print =false
 
double radius =3
 
double volume_element =0.1
 

Detailed Description

template<std::size_t NDIM>
class madness::molecular_grid< NDIM >

given a molecule, return a suitable grid

Constructor & Destructor Documentation

◆ molecular_grid() [1/3]

template<std::size_t NDIM>
madness::molecular_grid< NDIM >::molecular_grid ( const std::vector< Vector< double, NDIM > >  origins,
const LowRankFunctionParameters params 
)
inline

◆ molecular_grid() [2/3]

template<std::size_t NDIM>
madness::molecular_grid< NDIM >::molecular_grid ( const std::vector< Vector< double, NDIM > >  origins,
std::shared_ptr< gridbase grid 
)
inline

ctor takes centers of the grid and the grid builder

References madness::molecular_grid< NDIM >::centers.

◆ molecular_grid() [3/3]

template<std::size_t NDIM>
madness::molecular_grid< NDIM >::molecular_grid ( const Molecule molecule,
std::shared_ptr< gridbase grid 
)
inline

ctor takes molecule and grid builder

Member Function Documentation

◆ get_grid()

template<std::size_t NDIM>
std::vector< Vector< double, NDIM > > madness::molecular_grid< NDIM >::get_grid ( ) const
inline

Member Data Documentation

◆ centers

template<std::size_t NDIM>
std::vector<Vector<double,NDIM> > madness::molecular_grid< NDIM >::centers
private

◆ grid_builder

template<std::size_t NDIM>
std::shared_ptr<gridbase> madness::molecular_grid< NDIM >::grid_builder
private

The documentation for this class was generated from the following file: