SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces. More...
#include <pairiter.h>
Inheritance diagram for sc::SpatialMOPairIter_neq:
Public Member Functions | |
| SpatialMOPairIter_neq (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2) | |
| 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_neq gives the ordering of pairs of spatial orbitals from different spaces.
It iterates over all ij combinations (total of ni_*nj_ pairs).
The documentation for this class was generated from the following file: