madness::ElectronPairIterator Struct Reference

#include <PNOStructures.h>

Public Member Functions
	ElectronPairIterator (const size_t &nocc, const size_t &freeze)
bool	diagonal () const
bool	finished () const
size_t	i () const
size_t	ij () const
size_t	j () const
std::string	name () const
	Gives back "pairij" (for frozen core i and j are the true indices corresponding to the reference with all orbitals)
size_t	nocc () const
	number of active occupied orbitals
size_t	npairs () const
	total number of pairs n * (n + 1) / 2;
	operator bool () const
	check if iteration has to proceed
ElectronPairIterator &	operator++ ()
	pre-increment operator
size_t	start () const
size_t	stop () const
template<typename Int >
size_t	tridx (Int row, Int col)
	Gives the number of the pair in the valarray of pno-mp2.cc file.

Private Attributes
bool	finished_ =false
	true if all pairs where iterated
const size_t	freeze_ =0
	number of frozen orbitals (just to print the correct name)
size_t	i_ =0
	current pair index i
size_t	ij_ =0
	pair number starting from 00 => 0
size_t	j_ =0
	current pair index j
const size_t	start_ =0
	start value for i and j (usually 0)
const size_t	stop_ =0
	stop value for i and j (usually number of occ orbitals or occ-nfreeze for frozen core)

Detailed Description

Iterator over pairs iterates (i,j) from i=start to i<stop and j=i to j<stop iterates like the pno-mp2.cc code For frozen orbitals iteration goes from 0 to nocc-freeze !!! (consistency with pno-mp2.cc code) The name() function gives back the "real" pair number

Constructor & Destructor Documentation

ElectronPairIterator()

madness::ElectronPairIterator::ElectronPairIterator ( const size_t &  nocc, const size_t &  freeze  )

inline

References MADNESS_ASSERT, start_, and stop_.

Member Function Documentation

diagonal()

bool madness::ElectronPairIterator::diagonal ( ) const

inline

References i_, and j_.

Referenced by madness::PNO::compute_cispd_fluctuation_matrix(), madness::PNO::compute_cispd_fluctuation_potential(), madness::PNO::compute_fluctuation_matrix(), madness::PNO::compute_fluctuation_potential(), madness::F12Potentials::compute_fQc_integrals_ij(), and madness::F12Potentials::compute_regularized_fluctuation_matrix().

finished()

bool madness::ElectronPairIterator::finished ( ) const

inline

References finished_.

i()

size_t madness::ElectronPairIterator::i ( ) const

inline

References i_.

Referenced by madness::PNO::compute_cispd_fluctuation_matrix(), madness::PNO::compute_cispd_fluctuation_potential(), madness::PNO::compute_fluctuation_matrix(), madness::PNO::compute_fluctuation_potential(), madness::F12Potentials::compute_fQc_integrals_ij(), and madness::F12Potentials::compute_regularized_fluctuation_matrix().

ij()

size_t madness::ElectronPairIterator::ij ( ) const

inline

References ij_.

Referenced by madness::PNOPairs::clear_intermediates(), madness::PNO::compute_cispd_fluctuation_matrix(), madness::PNO::compute_cispd_fluctuation_potential(), and madness::PNO::compute_fluctuation_potential().

j()

size_t madness::ElectronPairIterator::j ( ) const

inline

References j_.

Referenced by madness::PNO::compute_cispd_fluctuation_matrix(), madness::PNO::compute_cispd_fluctuation_potential(), madness::PNO::compute_fluctuation_matrix(), madness::PNO::compute_fluctuation_potential(), madness::F12Potentials::compute_fQc_integrals_ij(), and madness::F12Potentials::compute_regularized_fluctuation_matrix().

name()

std::string madness::ElectronPairIterator::name ( ) const

inline

Gives back "pairij" (for frozen core i and j are the true indices corresponding to the reference with all orbitals)

References freeze_, i_, j_, and name().

Referenced by name(), and madness::PNOPairs::name().

nocc()

size_t madness::ElectronPairIterator::nocc ( ) const

inline

number of active occupied orbitals

References start_, and stop_.

Referenced by madness::PNO::solve_cispd(), and madness::PNO::solve_mp2().

npairs()

size_t madness::ElectronPairIterator::npairs ( ) const

inline

total number of pairs n * (n + 1) / 2;

References start_, and stop_.

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

operator bool()

madness::ElectronPairIterator::operator bool ( ) const

inline

check if iteration has to proceed

References finished_.

operator++()

ElectronPairIterator & madness::ElectronPairIterator::operator++

(

)

pre-increment operator

References finished_, i_, ij_, j_, MADNESS_ASSERT, start_, stop_, and tridx().

start()

size_t madness::ElectronPairIterator::start ( ) const

inline

References start_.

stop()

size_t madness::ElectronPairIterator::stop ( ) const

inline

References stop_.

tridx()

template<typename Int >

size_t madness::ElectronPairIterator::tridx ( Int  row, Int  col  )

inline

Gives the number of the pair in the valarray of pno-mp2.cc file.

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::iterate_pairs_internal(), operator++(), madness::PNO::t_solve(), madness::PNO::transform_pairs(), and madness::PNO::update_pno().

Member Data Documentation

finished_

bool madness::ElectronPairIterator::finished_ =false

private

true if all pairs where iterated

Referenced by finished(), operator bool(), and operator++().

freeze_

const size_t madness::ElectronPairIterator::freeze_ =0

private

number of frozen orbitals (just to print the correct name)

Referenced by name().

i_

size_t madness::ElectronPairIterator::i_ =0

private

current pair index i

Referenced by diagonal(), i(), name(), and operator++().

ij_

size_t madness::ElectronPairIterator::ij_ =0

private

pair number starting from 00 => 0

Referenced by ij(), and operator++().

j_

size_t madness::ElectronPairIterator::j_ =0

private

current pair index j

Referenced by diagonal(), j(), name(), and operator++().

start_

const size_t madness::ElectronPairIterator::start_ =0

private

start value for i and j (usually 0)

Referenced by ElectronPairIterator(), nocc(), npairs(), operator++(), and start().

stop_

const size_t madness::ElectronPairIterator::stop_ =0

private

stop value for i and j (usually number of occ orbitals or occ-nfreeze for frozen core)

Referenced by ElectronPairIterator(), nocc(), npairs(), operator++(), and stop().

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

• PNOStructures.h
• PNOStructures.cpp