sc::SpatialMOPairIter_eq Class Reference
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 <math/mmisc/pairiter.h>
Inheritance diagram for sc::SpatialMOPairIter_eq:
Public Member Functions | |
| SpatialMOPairIter_eq (unsigned int n) | |
| 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. More... | |
| 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 (unsigned int n_i, unsigned int n_j) | |
| Initialize a spatial pair iterator for the given MO spaces. | |
| Public Member Functions inherited from sc::MOPairIter | |
| MOPairIter (unsigned int n_i, unsigned int n_j) | |
| Initialize an iterator for the MO space dimensions. | |
| 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 | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| 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. More... | |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::MOPairIter | |
| int | classdebug () const |
| 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
◆ ij_aa()
|
inlinevirtual |
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:
- src/lib/math/mmisc/pairiter.h