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sc::SpatialMOPairIter(3) MPQC sc::SpatialMOPairIter(3) NAME sc::SpatialMOPairIter - SpatialMOPairIter gives the ordering of pairs of spatial orbitals. SYNOPSIS #include <pairiter.h> Inherits sc::MOPairIter. Inherited by sc::SpatialMOPairIter_eq, and sc::SpatialMOPairIter_neq. Public Member Functions 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 gives the ordering of pairs of spatial orbitals. Different spin cases appear. Member Function Documentation virtual int sc::SpatialMOPairIter::ij_aa () const [pure virtual] Returns compound index ij for alpha-alpha case. If the combintaion is not allowed then return -1 Implemented in sc::SpatialMOPairIter_eq, and sc::SpatialMOPairIter_neq. virtual int sc::SpatialMOPairIter::ij_ab () const [pure virtual] Returns compound index ij for alpha-beta case. Implemented in sc::SpatialMOPairIter_eq, and sc::SpatialMOPairIter_neq. virtual int sc::SpatialMOPairIter::ij_ba () const [pure virtual] Returns compound index ij for beta-alpha case. Implemented in sc::SpatialMOPairIter_eq, and sc::SpatialMOPairIter_neq. virtual int sc::SpatialMOPairIter::nij_aa () const [pure virtual] Returns the number of functions in alpha-alpha space. Implemented in sc::SpatialMOPairIter_eq, and sc::SpatialMOPairIter_neq. virtual int sc::SpatialMOPairIter::nij_ab () const [pure virtual] Returns the number of functions in alpha-beta space. Implemented in sc::SpatialMOPairIter_eq, and sc::SpatialMOPairIter_neq. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::SpatialMOPairIter(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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