#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. |
It iterates over all i >= j combinations (total of (ni_+1)*(ni_+2)/2 pairs).
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.