GridBuilder Class Reference

#include <IntegratorXX.h>

Collaboration diagram for GridBuilder:

Classes
struct	dummygrid

Public Member Functions
	GridBuilder ()
std::size_t	get_angular_order () const
	a quadrature of a give order will integrate a spherical harmonic of that order exactly
std::size_t	get_nradial () const
	number of radial gridpoints on the interval [0,\inf)
std::vector< madness::Vector< double, 3 > >	get_points () const
	get the grid points
std::vector< double >	get_weights () const
void	make_grid ()
void	set_angular_order (const std::size_t order)
	a quadrature of a give order will integrate a spherical harmonic of that order exactly
void	set_nradial (const std::size_t nradial1)
	number of radial gridpoints on the interval [0,\inf)
void	set_origin (const madness::Vector< double, 3 > &o)
	the origin/center of the grid

Private Types
typedef std::array< double, 3 >	pointT

Private Member Functions
void	set_angular_points_from_order (const std::size_t order)
	number of angular gridpoints, derived from the angular order

Private Attributes
std::size_t	angular_order =7
std::string	angular_scheme ="LebedevLaikov"
bool	debug =false
std::shared_ptr< dummygrid >	grid
std::size_t	nangular =0
std::size_t	nradial =25
madness::Vector< double, 3 >	origin ={0,0,0}
std::vector< pointT >	points
std::string	radial_scheme ="TA"

Detailed Description

Builder for a molecular integration grid, using IntegratorXX

usage: GridBuilder builder; builder.set_nradial(nrad); builder.set_origin(gridcenter); builder.set_angular_order(order); builder.make_grid(); std::vector<Vector<double,3>> points=builder.get_points(); see test_IntegratorXX.cc for an example

Member Typedef Documentation

pointT

typedef std::array<double,3> GridBuilder::pointT

private

Constructor & Destructor Documentation

GridBuilder()

GridBuilder::GridBuilder ( )

inline

References MADNESS_EXCEPTION, and madness::print().

Member Function Documentation

get_angular_order()

std::size_t GridBuilder::get_angular_order ( ) const

inline

a quadrature of a give order will integrate a spherical harmonic of that order exactly

References angular_order.

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

get_nradial()

std::size_t GridBuilder::get_nradial ( ) const

inline

number of radial gridpoints on the interval [0,\inf)

References nradial.

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

get_points()

std::vector< madness::Vector< double, 3 > > GridBuilder::get_points ( ) const

inline

get the grid points

References grid, MADNESS_CHECK_THROW, origin, p(), and points.

Referenced by madness::dftgrid< NDIM >::dftgrid(), madness::dftgrid< NDIM >::get_grid(), test_construction(), and test_integration().

get_weights()

std::vector< double > GridBuilder::get_weights ( ) const

inline

References grid, and MADNESS_CHECK_THROW.

Referenced by test_integration().

make_grid()

void GridBuilder::make_grid ( )

inline

References angular_order, debug, grid, nangular, nradial, madness::print(), and set_angular_points_from_order().

Referenced by madness::dftgrid< NDIM >::dftgrid(), madness::dftgrid< NDIM >::dftgrid(), test_construction(), and test_integration().

set_angular_order()

void GridBuilder::set_angular_order ( const std::size_t  order )

inline

a quadrature of a give order will integrate a spherical harmonic of that order exactly

References angular_order.

Referenced by madness::dftgrid< NDIM >::dftgrid(), madness::dftgrid< NDIM >::dftgrid(), and test_integration().

set_angular_points_from_order()

void GridBuilder::set_angular_points_from_order ( const std::size_t  order )

inlineprivate

number of angular gridpoints, derived from the angular order

References angular_scheme, MADNESS_EXCEPTION, and nangular.

Referenced by make_grid().

set_nradial()

void GridBuilder::set_nradial ( const std::size_t  nradial1 )

inline

number of radial gridpoints on the interval [0,\inf)

References nradial.

Referenced by madness::dftgrid< NDIM >::dftgrid(), madness::dftgrid< NDIM >::dftgrid(), and test_integration().

set_origin()

void GridBuilder::set_origin ( const madness::Vector< double, 3 > &  o )

inline

the origin/center of the grid

References origin.

Referenced by madness::dftgrid< NDIM >::dftgrid(), and test_integration().

Member Data Documentation

angular_order

std::size_t GridBuilder::angular_order =7

private

Referenced by get_angular_order(), make_grid(), and set_angular_order().

angular_scheme

std::string GridBuilder::angular_scheme ="LebedevLaikov"

private

Referenced by set_angular_points_from_order().

debug

bool GridBuilder::debug =false

private

Referenced by make_grid().

grid

std::shared_ptr<dummygrid> GridBuilder::grid

private

Referenced by get_points(), get_weights(), and make_grid().

nangular

std::size_t GridBuilder::nangular =0

private

Referenced by make_grid(), and set_angular_points_from_order().

nradial

std::size_t GridBuilder::nradial =25

private

Referenced by get_nradial(), make_grid(), and set_nradial().

origin

madness::Vector<double,3> GridBuilder::origin ={0,0,0}

private

Referenced by get_points(), and set_origin().

points

std::vector<pointT> GridBuilder::points

private

Referenced by get_points().

radial_scheme

std::string GridBuilder::radial_scheme ="TA"

private

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

• IntegratorXX.h