sc::SpatialMOPairIter_neq Class Reference

SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces. More...

#include <pairiter.h>

Inheritance diagram for sc::SpatialMOPairIter_neq:

sc::SpatialMOPairIter sc::MOPairIter sc::RefCount sc::Identity List of all members.

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).


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:53 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.