SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space. More...
#include <pairiter.h>
Inheritance diagram for sc::SpatialMOPairIter_eq:
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. | |
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.
The documentation for this class was generated from the following file: