MADNESS
0.10.1
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#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) More... | |
size_t | nocc () const |
number of active occupied orbitals More... | |
size_t | npairs () const |
total number of pairs n * (n + 1) / 2; More... | |
operator bool () const | |
check if iteration has to proceed More... | |
ElectronPairIterator & | operator++ () |
pre-increment operator More... | |
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. More... | |
Private Attributes | |
bool | finished_ =false |
true if all pairs where iterated More... | |
const size_t | freeze_ =0 |
number of frozen orbitals (just to print the correct name) More... | |
size_t | i_ =0 |
current pair index i More... | |
size_t | ij_ =0 |
pair number starting from 00 => 0 More... | |
size_t | j_ =0 |
current pair index j More... | |
const size_t | start_ =0 |
start value for i and j (usually 0) More... | |
const size_t | stop_ =0 |
stop value for i and j (usually number of occ orbitals or occ-nfreeze for frozen core) More... | |
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
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References MADNESS_ASSERT, start_, and stop_.
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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().
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References finished_.
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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().
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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().
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Gives back "pairij" (for frozen core i and j are the true indices corresponding to the reference with all orbitals)
References freeze_, i_, and j_.
Referenced by madness::PNOPairs::name().
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number of active occupied orbitals
Referenced by madness::PNO::solve_cispd(), and madness::PNO::solve_mp2().
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total number of pairs n * (n + 1) / 2;
Referenced by madness::PNO::initialize_pairs().
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check if iteration has to proceed
References finished_.
ElectronPairIterator & madness::ElectronPairIterator::operator++ | ( | ) |
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References start_.
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References stop_.
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Gives the number of the pair in the valarray of pno-mp2.cc file.
Referenced by madness::PNO::iterate_pairs_internal(), operator++(), madness::PNO::t_solve(), madness::PNO::transform_pairs(), and madness::PNO::update_pno().
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true if all pairs where iterated
Referenced by finished(), operator bool(), and operator++().
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number of frozen orbitals (just to print the correct name)
Referenced by name().
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current pair index i
Referenced by diagonal(), i(), name(), and operator++().
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pair number starting from 00 => 0
Referenced by ij(), and operator++().
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current pair index j
Referenced by diagonal(), j(), name(), and operator++().
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start value for i and j (usually 0)
Referenced by ElectronPairIterator(), nocc(), npairs(), operator++(), and start().
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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().