NAME

       sc::SpatialMOPairIter - SpatialMOPairIter gives the ordering of pairs of spatial orbitals.

SYNOPSIS

       #include <pairiter.h>

       Inherits sc::MOPairIter.

       Inherited by sc::SpatialMOPairIter_eq, and sc::SpatialMOPairIter_neq.

   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.

       Public Member Functions inherited from sc::MOPairIter
       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.

       Public Member Functions inherited from sc::RefCount
       int lock_ptr () const
           Lock this object.
       int unlock_ptr () const
           Unlock this object.
       void use_locks (bool inVal)
           start and stop using locks on this object
       refcount_t nreference () const
           Return the reference count.
       refcount_t reference ()
           Increment the reference count and return the new count.
       refcount_t dereference ()
           Decrement the reference count and return the new count.
       int managed () const
       void unmanage ()
           Turn off the reference counting mechanism for this object.
       int managed () const
           Return 1 if the object is managed. Otherwise return 0.

       Public Member Functions inherited from sc::Identity
       Identifier identifier ()
           Return the Identifier for this argument.

   Additional Inherited Members
       Protected Member Functions inherited from sc::RefCount
       RefCount (const RefCount &)
       RefCount & operator= (const RefCount &)

       Protected Attributes inherited from sc::MOPairIter
       bool i_eq_j_
       int ni_
       int nj_
       int i_
       int j_
       int nij_
       int ij_

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.

   virtual int sc::SpatialMOPairIter::ij_ab () const [pure virtual]
       Returns compound index ij for alpha-beta case.

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

   virtual int sc::SpatialMOPairIter::ij_ba () const [pure virtual]
       Returns compound index ij for beta-alpha case.

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

   virtual int sc::SpatialMOPairIter::nij_aa () const [pure virtual]
       Returns the number of functions in alpha-alpha space.

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

   virtual int sc::SpatialMOPairIter::nij_ab () const [pure virtual]
       Returns the number of functions in alpha-beta space.

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

Author

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