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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