MPQC  3.0.0-alpha
sc::SpatialMOPairIter Class Referenceabstract

SpatialMOPairIter gives the ordering of pairs of spatial orbitals. More...

#include <math/mmisc/pairiter.h>

Inheritance diagram for sc::SpatialMOPairIter:
sc::MOPairIter sc::RefCount sc::SpatialMOPairIter_eq sc::SpatialMOPairIter_neq

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 &)
 
RefCountoperator= (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 gives the ordering of pairs of spatial orbitals.

Different spin cases appear.

Member Function Documentation

◆ ij_aa()

virtual int sc::SpatialMOPairIter::ij_aa ( ) const
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().


The documentation for this class was generated from the following file:

Generated at Sun Jan 26 2020 23:24:12 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.