sc_MOPairIter man page

sc::MOPairIter — MOPairIter gives the ordering of orbital pairs.

Synopsis

#include <pairiter.h>

Inherits sc::RefCount.

Inherited by sc::SpatialMOPairIter.

Public Member Functions

MOPairIter (const Ref< MOIndexSpace > &space_i, const Ref< MOIndexSpace > &space_j)
Initialize an iterator for the given MO spaces.
virtual void start (const int first_ij=0)=0
Start the iteration.
virtual void next ()=0
Move to the next pair.
virtual operator int () const =0
Returns nonzero if the iterator currently hold valid data.
int ni () const
Returns the number of functions in space i.
int nj () const
Returns the number of functions in space j.
int i () const
Returns index i.
int j () const
Returns index j.
int nij () const
Returns the number of pair combinations for this iterator.
int ij () const
Returns the current iteration.

Protected Attributes

bool i_eq_j_

int ni_

int nj_

int i_

int j_

int nij_

int ij_

Additional Inherited Members

Detailed Description

MOPairIter gives the ordering of orbital pairs.

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC