| sc::SpatialMOPairIter_eq(3) | MPQC | sc::SpatialMOPairIter_eq(3) |
sc::SpatialMOPairIter_eq - SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space.
#include <pairiter.h>
Inherits sc::SpatialMOPairIter.
SpatialMOPairIter_eq (const Ref<
MOIndexSpace > &space1)
Initialize an iterator for the given MO spaces. void start (const int
ij_offset=0)
Initialize the iterator assuming that iteration will start with pair
ij_offset. void next ()
Move to the next pair. operator int () const
Returns nonzero if the iterator currently hold valid data. int nij_aa
() const
Returns the number of functions in alpha-alpha space. int nij_ab ()
const
Returns the number of functions in alpha-beta space. int ij_aa () const
Returns compound index ij for alpha-alpha case. int ij_ab () const
Returns compound index ij for alpha-beta case. int ij_ba () const
Returns compound index ij for beta-alpha case.
SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space.
It iterates over all i >= j combinations (total of (ni_+1)*(ni_+2)/2 pairs).
Returns compound index ij for alpha-alpha case. The i == j combination doesn't make sense, so ij_aa() will return -1 for such pairs.
Implements sc::SpatialMOPairIter.
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| Sun Oct 4 2020 | Version 2.3.1 |