sc::spatialmopairiter_neq(3)
NAME
sc::SpatialMOPairIter_neq - SpatialMOPairIter_neq gives the ordering of
pairs of spatial orbitals from different spaces.
SYNOPSIS
#include <pairiter.h> Inherits sc::SpatialMOPairIter. Public Member Functions SpatialMOPairIter_neq (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2) 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_neq gives the ordering of pairs of spatial orbitals
from different spaces.
It iterates over all ij combinations (total of ni_*nj_ pairs).
Author
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