MPQC 2.3.1
Public Member Functions | List of all members
sc::SpatialMOPairIter_neq Class Reference

SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces. More...

#include <pairiter.h>

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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.
 
- Public Member Functions inherited from sc::SpatialMOPairIter
 SpatialMOPairIter (const Ref< MOIndexSpace > &space_i, const Ref< MOIndexSpace > &space_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.
 
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 (const Ref< MOIndexSpace > &space_i, const Ref< MOIndexSpace > &space_j)
 Initialize an iterator for the given MO spaces.
 
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
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.
 
int managed () const
 Return 1 if the object is managed. Otherwise return 0.
 
- Public Member Functions inherited from sc::Identity
Identifier identifier ()
 Return the Identifier for this argument.
 

Additional Inherited Members

- 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_neq gives the ordering of pairs of spatial orbitals from different spaces.

It iterates over all ij combinations (total of ni_*nj_ pairs).

Member Function Documentation

◆ ij_aa()

int sc::SpatialMOPairIter_neq::ij_aa ( ) const
inlinevirtual

Returns compound index ij for alpha-alpha case.

Implements sc::SpatialMOPairIter.

◆ ij_ab()

int sc::SpatialMOPairIter_neq::ij_ab ( ) const
inlinevirtual

Returns compound index ij for alpha-beta case.

Implements sc::SpatialMOPairIter.

◆ ij_ba()

int sc::SpatialMOPairIter_neq::ij_ba ( ) const
inlinevirtual

Returns compound index ij for beta-alpha case.

Implements sc::SpatialMOPairIter.

◆ next()

void sc::SpatialMOPairIter_neq::next ( )
inlinevirtual

Move to the next pair.

Implements sc::MOPairIter.

◆ nij_aa()

int sc::SpatialMOPairIter_neq::nij_aa ( ) const
inlinevirtual

Returns the number of functions in alpha-alpha space.

Implements sc::SpatialMOPairIter.

◆ nij_ab()

int sc::SpatialMOPairIter_neq::nij_ab ( ) const
inlinevirtual

Returns the number of functions in alpha-beta space.

Implements sc::SpatialMOPairIter.

◆ operator int()

sc::SpatialMOPairIter_neq::operator int ( ) const
inlinevirtual

Returns nonzero if the iterator currently hold valid data.

Implements sc::MOPairIter.

◆ start()

void sc::SpatialMOPairIter_neq::start ( const int  ij_offset = 0)
inlinevirtual

Initialize the iterator assuming that iteration will start with pair ij_offset.

Implements sc::MOPairIter.


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

Generated at Thu Jul 20 2023 00:00:00 for MPQC 2.3.1 using the documentation package Doxygen 1.9.6.