sc::SpatialMOPairIter Class Reference

SpatialMOPairIter gives the ordering of pairs of spatial orbitals. More...

#include <pairiter.h>

Inheritance diagram for sc::SpatialMOPairIter:

sc::MOPairIter sc::RefCount sc::Identity sc::SpatialMOPairIter_eq sc::SpatialMOPairIter_neq List of all members.

Public Member Functions

 SpatialMOPairIter (const Ref< MOIndexSpace > &space_i, const Ref< MOIndexSpace > &space_j)
 Initialize a spatial pair iterator for the given MO spaces.
virtual int nij_aa () const=0
 Returns the number of functions in alpha-alpha space.
virtual int nij_ab () const=0
 Returns the number of functions in alpha-beta space.
virtual int ij_aa () const=0
 Returns compound index ij for alpha-alpha case.
virtual int ij_ab () const=0
 Returns compound index ij for alpha-beta case.
virtual int ij_ba () const=0
 Returns compound index ij for beta-alpha case.

Detailed Description

SpatialMOPairIter gives the ordering of pairs of spatial orbitals.

Different spin cases appear.


Member Function Documentation

virtual int sc::SpatialMOPairIter::ij_aa (  )  const [pure virtual]

Returns compound index ij for alpha-alpha case.

If the combintaion is not allowed then return -1

Implemented in sc::SpatialMOPairIter_eq, and sc::SpatialMOPairIter_neq.


The documentation for this class was generated from the following file:
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