sc::SpatialMOPairIter_eq(3) MPQC sc::SpatialMOPairIter_eq(3) NAME sc::SpatialMOPairIter_eq - SpatialMOPairIter_eq gives the ordering of same- spin and different-spin orbital pairs if both orbitals of the pairs are from the same space. SYNOPSIS #include <pairiter.h> Inherits sc::SpatialMOPairIter. Public Member Functions SpatialMOPairIter_eq (const Ref< MOIndexSpace > &space1) 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< MOIndex- Space > &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_eq gives the ordering of same-spin and different-spin or- bital 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 int sc::SpatialMOPairIter_eq::ij_aa () const [inline], [virtual] 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. int sc::SpatialMOPairIter_eq::ij_ab () const [inline], [virtual] Returns compound index ij for alpha-beta case. Implements sc::SpatialMOPairIter. int sc::SpatialMOPairIter_eq::ij_ba () const [inline], [virtual] Returns compound index ij for beta-alpha case. Implements sc::SpatialMOPairIter. void sc::SpatialMOPairIter_eq::next () [inline], [virtual] Move to the next pair. Implements sc::MOPairIter. int sc::SpatialMOPairIter_eq::nij_aa () const [inline], [virtual] Returns the number of functions in alpha-alpha space. Implements sc::SpatialMOPairIter. int sc::SpatialMOPairIter_eq::nij_ab () const [inline], [virtual] Returns the number of functions in alpha-beta space. Implements sc::SpatialMOPairIter. sc::SpatialMOPairIter_eq::operator int () const [inline], [virtual] Returns nonzero if the iterator currently hold valid data. Implements sc::MOPairIter. void sc::SpatialMOPairIter_eq::start (const int ij_offset = 0) [inline], [virtual] Initialize the iterator assuming that iteration will start with pair ij_offset. Implements sc::MOPairIter. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Sep 3 2026 sc::SpatialMOPairIter_eq(3)
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