MPQC
3.0.0-alpha
|
SpatialMOPairIter gives the ordering of pairs of spatial orbitals. More...
#include <math/mmisc/pairiter.h>
Public Member Functions | |
SpatialMOPairIter (unsigned int n_i, unsigned int n_j) | |
Initialize a spatial pair iterator for the given MO spaces. | |
virtual int | nij_aa () const =0 |
Returns the number of functions in alpha-alpha space. | |
virtual int | nij_ab () const =0 |
Returns the number of functions in alpha-beta space. | |
virtual int | ij_aa () const =0 |
Returns compound index ij for alpha-alpha case. More... | |
virtual int | ij_ab () const =0 |
Returns compound index ij for alpha-beta case. | |
virtual int | ij_ba () const =0 |
Returns compound index ij for beta-alpha case. | |
Public Member Functions inherited from sc::MOPairIter | |
MOPairIter (unsigned int n_i, unsigned int n_j) | |
Initialize an iterator for the MO space dimensions. | |
virtual void | start (const int first_ij=0)=0 |
Start the iteration. | |
virtual void | next ()=0 |
Move to the next pair. | |
virtual | operator int () const =0 |
Returns nonzero if the iterator currently hold valid data. | |
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_ |
SpatialMOPairIter gives the ordering of pairs of spatial orbitals.
Different spin cases appear.
|
pure virtual |
Returns compound index ij for alpha-alpha case.
If the combination is not allowed then return -1
Implemented in sc::SpatialMOPairIter_neq, and sc::SpatialMOPairIter_eq.
Referenced by sc::antisymmetrize().