madness::molecular_grid< NDIM > Class Template Reference

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

#include <lowrankfunction.h>

Inheritance diagram for madness::molecular_grid< NDIM >:

Collaboration diagram for madness::molecular_grid< NDIM >:

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< gridbase >	grid_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

ctor takes centers of the grid and the grid parameters

References madness::molecular_grid< NDIM >::centers, madness::molecular_grid< NDIM >::grid_builder, MADNESS_EXCEPTION, NDIM, and madness::nonlinear_vector_solver().

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

References madness::molecular_grid< NDIM >::centers, GridBuilder::get_angular_order(), GridBuilder::get_nradial(), madness::grid(), madness::molecular_grid< NDIM >::grid_builder, MADNESS_CHECK_THROW, MADNESS_EXCEPTION, NDIM, madness::nonlinear_vector_solver(), and madness::print().

Member Data Documentation

centers

template<std::size_t NDIM>

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

private

Referenced by madness::molecular_grid< NDIM >::molecular_grid(), madness::molecular_grid< NDIM >::molecular_grid(), and madness::molecular_grid< NDIM >::get_grid().

grid_builder

template<std::size_t NDIM>

std::shared_ptr<gridbase> madness::molecular_grid< NDIM >::grid_builder

private

Referenced by madness::molecular_grid< NDIM >::molecular_grid(), and madness::molecular_grid< NDIM >::get_grid().

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

• lowrankfunction.h