sc_SpatialMOPairIter_neq - Man Page

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

Synopsis

#include <pairiter.h>

Inherits sc::SpatialMOPairIter.

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 &)
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_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

int sc::SpatialMOPairIter_neq::ij_aa () const [inline], [virtual]

Returns compound index ij for alpha-alpha case.

Implements sc::SpatialMOPairIter.

int sc::SpatialMOPairIter_neq::ij_ab () const [inline], [virtual]

Returns compound index ij for alpha-beta case.

Implements sc::SpatialMOPairIter.

int sc::SpatialMOPairIter_neq::ij_ba () const [inline], [virtual]

Returns compound index ij for beta-alpha case.

Implements sc::SpatialMOPairIter.

void sc::SpatialMOPairIter_neq::next () [inline], [virtual]

Move to the next pair.

Implements sc::MOPairIter.

int sc::SpatialMOPairIter_neq::nij_aa () const [inline], [virtual]

Returns the number of functions in alpha-alpha space.

Implements sc::SpatialMOPairIter.

int sc::SpatialMOPairIter_neq::nij_ab () const [inline], [virtual]

Returns the number of functions in alpha-beta space.

Implements sc::SpatialMOPairIter.

sc::SpatialMOPairIter_neq::operator int () const [inline], [virtual]

Returns nonzero if the iterator currently hold valid data.

Implements sc::MOPairIter.

void sc::SpatialMOPairIter_neq::start (const int ij_offset = 0) [inline], [virtual]

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

Implements sc::MOPairIter.

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC