sc_SpatialMOPairIter_eq - Man Page
SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space.
Synopsis
#include <pairiter.h>
Inherits sc::SpatialMOPairIter.
Public Member Functions
SpatialMOPairIter_eq (const Ref< MOIndexSpace > &space1)
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.
Public Member Functions inherited from sc::SpatialMOPairIter
SpatialMOPairIter (const Ref< MOIndexSpace > &space_i, const Ref< MOIndexSpace > &space_j)
Initialize a spatial pair iterator for the given MO spaces.
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.
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_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space.
It iterates over all i >= j combinations (total of (ni_+1)*(ni_+2)/2 pairs).
Member Function Documentation
int sc::SpatialMOPairIter_eq::ij_aa () const [inline], [virtual]
Returns compound index ij for alpha-alpha case. The i == j combination doesn't make sense, so ij_aa() will return -1 for such pairs.
Implements sc::SpatialMOPairIter.
int sc::SpatialMOPairIter_eq::ij_ab () const [inline], [virtual]
Returns compound index ij for alpha-beta case.
Implements sc::SpatialMOPairIter.
int sc::SpatialMOPairIter_eq::ij_ba () const [inline], [virtual]
Returns compound index ij for beta-alpha case.
Implements sc::SpatialMOPairIter.
void sc::SpatialMOPairIter_eq::next () [inline], [virtual]
Move to the next pair.
Implements sc::MOPairIter.
int sc::SpatialMOPairIter_eq::nij_aa () const [inline], [virtual]
Returns the number of functions in alpha-alpha space.
Implements sc::SpatialMOPairIter.
int sc::SpatialMOPairIter_eq::nij_ab () const [inline], [virtual]
Returns the number of functions in alpha-beta space.
Implements sc::SpatialMOPairIter.
sc::SpatialMOPairIter_eq::operator int () const [inline], [virtual]
Returns nonzero if the iterator currently hold valid data.
Implements sc::MOPairIter.
void sc::SpatialMOPairIter_eq::start (const int ij_offset = 0) [inline], [virtual]
Initialize the iterator assuming that iteration will start with pair ij_offset.
Implements sc::MOPairIter.
Author
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