MADNESS: madness::LowRankFunctionFactory< T, NDIM, LDIM > Class Template Reference

MADNESS 0.10.1

#include <lowrankfunction.h>

Collaboration diagram for madness::LowRankFunctionFactory< T, NDIM, LDIM >:

Collaboration graph

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Public Member Functions
	LowRankFunctionFactory ()=default

	LowRankFunctionFactory (const LowRankFunctionFactory &other)=default

	LowRankFunctionFactory (const LowRankFunctionParameters param, const Molecule &molecule)

	LowRankFunctionFactory (const LowRankFunctionParameters param, const std::vector< Vector< double, LDIM >> origins={})

LowRankFunction< T, NDIM >	project (const LRFunctorBase< T, NDIM > &lrfunctor) const

LowRankFunctionFactory &	set_orthomethod (const std::string orthomethod)

LowRankFunctionFactory &	set_radius (const double radius)

LowRankFunctionFactory &	set_rank_revealing_tol (const double rrtol)

LowRankFunctionFactory &	set_volume_element (const double volume_element)

std::vector< Function< T, LDIM > >	Yformer (const LRFunctorBase< T, NDIM > &lrfunctor1, const std::vector< Vector< double, LDIM >> &grid, const std::string rhsfunctiontype, const double exponent=30.0) const
	apply a rhs (delta or exponential) on grid points to the hi-dim function and form Y = A_ij w_j (in Halko's language) More...

Public Attributes
std::vector< Vector< double, LDIM > >	origins
	origins of the molecular grid More...

const particle< LDIM >	p1 =particle<LDIM>::particle1()

const particle< LDIM >	p2 =particle<LDIM>::particle2()

LowRankFunctionParameters	parameters

Constructor & Destructor Documentation

◆ LowRankFunctionFactory() [1/4]

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

madness::LowRankFunctionFactory< T, NDIM, LDIM >::LowRankFunctionFactory ( )

default

◆ LowRankFunctionFactory() [2/4]

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

madness::LowRankFunctionFactory< T, NDIM, LDIM >::LowRankFunctionFactory	(	const LowRankFunctionParameters	param,
		const std::vector< Vector< double, LDIM >>	origins = `{}`
	)

inline

◆ LowRankFunctionFactory() [3/4]

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

madness::LowRankFunctionFactory< T, NDIM, LDIM >::LowRankFunctionFactory	(	const LowRankFunctionParameters	param,
		const Molecule &	molecule
	)

inline

◆ LowRankFunctionFactory() [4/4]

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

madness::LowRankFunctionFactory< T, NDIM, LDIM >::LowRankFunctionFactory ( const LowRankFunctionFactory< T, NDIM, LDIM > & other )

default

Member Function Documentation

◆ project()

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

LowRankFunction<T,NDIM> madness::LowRankFunctionFactory< T, NDIM, LDIM >::project ( const LRFunctorBase< T, NDIM > & lrfunctor ) const

inline

References madness::timer::do_print, madness::g, madness::molecular_grid< NDIM >::get_grid(), madness::get_size(), h(), madness::inner(), madness::matrix_inner(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::origins, madness::LowRankFunctionParameters::orthomethod(), madness::orthonormalize_rrcd(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::p1, madness::LowRankFunctionFactory< T, NDIM, LDIM >::parameters, madness::print(), madness::World::rank(), madness::LowRankFunctionParameters::rhsfunctiontype(), madness::timer::tag(), madness::LowRankFunctionParameters::tol(), madness::truncate(), madness::LRFunctorBase< T, NDIM, LDIM >::world(), and madness::LowRankFunctionFactory< T, NDIM, LDIM >::Yformer().

Referenced by test_arithmetic(), test_construction_optimization(), test_full_rank_functor(), test_inner(), test_Kcommutator(), test_lowrank_function(), and test_molecular_grid().

◆ set_orthomethod()

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

LowRankFunctionFactory& madness::LowRankFunctionFactory< T, NDIM, LDIM >::set_orthomethod ( const std::string orthomethod )

inline

References madness::LowRankFunctionFactory< T, NDIM, LDIM >::parameters, and madness::QCCalculationParametersBase::set_user_defined_value().

Referenced by test_arithmetic(), test_full_rank_functor(), and test_inner().

◆ set_radius()

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

LowRankFunctionFactory& madness::LowRankFunctionFactory< T, NDIM, LDIM >::set_radius ( const double radius )

inline

References madness::LowRankFunctionFactory< T, NDIM, LDIM >::parameters, and madness::QCCalculationParametersBase::set_user_defined_value().

Referenced by test_arithmetic(), test_full_rank_functor(), and test_inner().

◆ set_rank_revealing_tol()

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

LowRankFunctionFactory& madness::LowRankFunctionFactory< T, NDIM, LDIM >::set_rank_revealing_tol ( const double rrtol )

inline

References madness::LowRankFunctionFactory< T, NDIM, LDIM >::parameters, and madness::QCCalculationParametersBase::set_user_defined_value().

Referenced by test_arithmetic(), test_full_rank_functor(), and test_inner().

◆ set_volume_element()

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

LowRankFunctionFactory& madness::LowRankFunctionFactory< T, NDIM, LDIM >::set_volume_element ( const double volume_element )

inline

References madness::LowRankFunctionFactory< T, NDIM, LDIM >::parameters, and madness::QCCalculationParametersBase::set_user_defined_value().

Referenced by test_arithmetic(), test_full_rank_functor(), and test_inner().

◆ Yformer()

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

std::vector<Function<T,LDIM> > madness::LowRankFunctionFactory< T, NDIM, LDIM >::Yformer	(	const LRFunctorBase< T, NDIM > &	lrfunctor1,
		const std::vector< Vector< double, LDIM >> &	grid,
		const std::string	rhsfunctiontype,
		const double	exponent = `30.0`
	)		const

inline

apply a rhs (delta or exponential) on grid points to the hi-dim function and form Y = A_ij w_j (in Halko's language)

References madness::inner(), MADNESS_EXCEPTION, madness::norm2s(), madness::normalize(), omega, madness::LowRankFunctionFactory< T, NDIM, LDIM >::p1, madness::LowRankFunctionFactory< T, NDIM, LDIM >::p2, madness::LowRankFunctionFactory< T, NDIM, LDIM >::parameters, madness::constants::pi, pow(), madness::LowRankFunctionParameters::tol(), and madness::LRFunctorBase< T, NDIM, LDIM >::world().

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

Member Data Documentation

◆ origins

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

std::vector<Vector<double,LDIM> > madness::LowRankFunctionFactory< T, NDIM, LDIM >::origins

origins of the molecular grid

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

◆ p1

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

const particle<LDIM> madness::LowRankFunctionFactory< T, NDIM, LDIM >::p1 =particle<LDIM>::particle1()

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

◆ p2

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

const particle<LDIM> madness::LowRankFunctionFactory< T, NDIM, LDIM >::p2 =particle<LDIM>::particle2()

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

◆ parameters

template<typename T , std::size_t NDIM, std::size_t LDIM = NDIM/2>

LowRankFunctionParameters madness::LowRankFunctionFactory< T, NDIM, LDIM >::parameters

Referenced by madness::LowRankFunctionFactory< T, NDIM, LDIM >::project(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::set_orthomethod(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::set_radius(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::set_rank_revealing_tol(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::set_volume_element(), and madness::LowRankFunctionFactory< T, NDIM, LDIM >::Yformer().

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

lowrankfunction.h