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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