MADNESS: madness::Pairs< T > Struct Template Reference

MADNESS 0.10.1

#include <CCStructures.h>

Public Types
typedef std::map< std::pair< int, int >, T >	pairmapT

Public Member Functions
template<typename R , typename opT >
Pairs< R >	convert (const Pairs< T > arg, const opT op) const
	convert Pairs<T> to another type

bool	empty () const

void	insert (int i, int j, const T &pair)

T &	operator() (int i, int j)
	getter

const T &	operator() (int i, int j) const
	getter

void	swap (Pairs< T > &other)
	swap the contant of the pairmap

Static Public Member Functions
static std::vector< T >	pairs2vector (const Pairs< T > &argument, const PairVectorMap map)

static Pairs	vector2pairs (const std::vector< T > &argument, const PairVectorMap map)

Public Attributes
pairmapT	allpairs

Detailed Description

template<typename T>
struct madness::Pairs< T >

POD holding all electron pairs with easy access Similar strucutre than the Pair structure from MP2 but with some additional features (merge at some point) This structure will also be used for intermediates

Member Typedef Documentation

◆ pairmapT

template<typename T >

typedef std::map<std::pair<int, int>, T> madness::Pairs< T >::pairmapT

Member Function Documentation

◆ convert()

template<typename T >

template<typename R , typename opT >

Pairs< R > madness::Pairs< T >::convert	(	const Pairs< T >	arg,
		const opT	op
	)		const

inline

convert Pairs<T> to another type

opT op takes an object of T and returns the result type

References madness::arg(), madness::Pairs< T >::insert(), op(), and p().

Referenced by madness::CC2::compute_local_coupling().

◆ empty()

template<typename T >

bool madness::Pairs< T >::empty ( ) const

inline

References madness::Pairs< T >::allpairs.

Referenced by madness::CC2::initialize_pairs().

◆ insert()

template<typename T >

void madness::Pairs< T >::insert	(	int	i,
		int	j,
		const T &	pair
	)

inline

setter can NOT replace elements (for this construct new pair map and swap the content)

References madness::Pairs< T >::allpairs.

Referenced by madness::CC2::compute_local_coupling(), madness::CC2::compute_local_coupling(), madness::MP3::compute_mp3_klmn(), madness::MP3::compute_mp3_klmn(), madness::MP3::compute_mp3_klmn_fast(), madness::Pairs< T >::convert(), madness::CC2::initialize_pairs(), madness::CC2::update_reg_residues_ex(), madness::CC2::update_reg_residues_gs(), and madness::Pairs< T >::vector2pairs().

◆ operator()() [1/2]

template<typename T >

T & madness::Pairs< T >::operator()	(	int	i,
		int	j
	)

inline

getter

References madness::Pairs< T >::allpairs.

◆ operator()() [2/2]

template<typename T >

const T & madness::Pairs< T >::operator()	(	int	i,
		int	j
	)		const

inline

getter

References madness::Pairs< T >::allpairs.

◆ pairs2vector()

template<typename T >

static std::vector< T > madness::Pairs< T >::pairs2vector	(	const Pairs< T > &	argument,
		const PairVectorMap	map
	)

inlinestatic

References madness::Pairs< T >::allpairs, and madness::PairVectorMap::map.

Referenced by madness::CC2::iterate_lrcc2_pairs(), madness::CC2::solve_cc2(), and madness::CC2::solve_mp2_coupled().

◆ swap()

template<typename T >

void madness::Pairs< T >::swap ( Pairs< T > & other )

inline

swap the contant of the pairmap

References madness::Pairs< T >::allpairs.

Referenced by madness::CC2::update_reg_residues_ex(), and madness::CC2::update_reg_residues_gs().

◆ vector2pairs()

template<typename T >

static Pairs madness::Pairs< T >::vector2pairs	(	const std::vector< T > &	argument,
		const PairVectorMap	map
	)

inlinestatic

References madness::Pairs< T >::insert(), and madness::PairVectorMap::map.

Referenced by madness::CC2::iterate_lrcc2_pairs(), madness::CC2::solve_cc2(), and madness::CC2::solve_mp2_coupled().

Member Data Documentation

◆ allpairs

template<typename T >

pairmapT madness::Pairs< T >::allpairs

Referenced by madness::CC2::compute_local_coupling(), madness::Pairs< T >::empty(), madness::Pairs< T >::insert(), madness::CC2::iterate_adc2_pairs(), madness::MP3::mp3_energy_contribution(), madness::MP3::mp3_energy_contribution_macrotask_driver(), madness::Pairs< T >::operator()(), madness::Pairs< T >::operator()(), madness::Pairs< T >::pairs2vector(), madness::CC2::solve(), madness::CC2::solve_cispd(), madness::Pairs< T >::swap(), madness::CC2::update_reg_residues_ex(), and madness::CC2::update_reg_residues_gs().

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

CCStructures.h