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| sc::SpatialMOPairIter_eq(3) | MPQC | sc::SpatialMOPairIter_eq(3) |
NAME
sc::SpatialMOPairIter_eq - 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.
Additional Inherited Members
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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