sc::spatialmopairiter_eq(3)
NAME
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.
SYNOPSIS
#include <pairiter.h> Inherits sc::SpatialMOPairIter. Public Member Functions 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.
Detailed Description
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).
Member Function Documentation
- int sc::SpatialMOPairIter_eq::ij_aa () const [inline, virtual]
- 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.
Author
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