MADNESS: madness::molecular_grid< NDIM > Class Template Reference

MADNESS 0.10.1

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 More...

	molecular_grid (const std::vector< Vector< double, NDIM >> origins, const LowRankFunctionParameters &params)
	ctor takes centers of the grid and the grid parameters More...

	molecular_grid (const std::vector< Vector< double, NDIM >> origins, std::shared_ptr< gridbase > grid)
	ctor takes centers of the grid and the grid builder More...

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::LowRankFunctionParameters::gridtype(), MADNESS_EXCEPTION, NDIM, madness::LowRankFunctionParameters::radius(), and madness::LowRankFunctionParameters::volume_element().

◆ 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(), madness::dftgrid< NDIM >::get_grid(), madness::randomgrid< NDIM >::get_grid(), GridBuilder::get_nradial(), madness::molecular_grid< NDIM >::grid_builder, MADNESS_CHECK_THROW, MADNESS_EXCEPTION, NDIM, and madness::print().

Referenced by madness::LowRankFunctionFactory< T, NDIM, LDIM >::project(), 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 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().

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

lowrankfunction.h