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 centers, grid_builder, madness::LowRankFunctionParameters::gridtype(), madness::LowRankFunctionParameters::radius(), and madness::LowRankFunctionParameters::volume_element().

Referenced by molecular_grid().

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 centers, madness::grid(), and grid_builder.

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

References molecular_grid(), madness::grid(), and molecule.

Member Function Documentation

get_grid()

template<std::size_t NDIM>

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

inline

References centers, GridBuilder::get_angular_order(), madness::dftgrid< NDIM >::get_grid(), madness::randomgrid< NDIM >::get_grid(), GridBuilder::get_nradial(), madness::grid(), grid_builder, MADNESS_CHECK_THROW, MADNESS_EXCEPTION, NDIM, p(), and madness::print().

Referenced by madness::LowRankFunctionFactory< T, NDIM, LDIM >::build_grid(), and test_molecular_grid().

Member Data Documentation

centers

template<std::size_t NDIM>

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

private

Referenced by molecular_grid(), molecular_grid(), and get_grid().

grid_builder

template<std::size_t NDIM>

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

private

Referenced by molecular_grid(), molecular_grid(), and get_grid().

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

• lowrankfunction.h