sc_SpatialMOPairIter3
Spatialmopairiter gives the ordering of pairs of spatial orbitals.
Usage
#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.
Additional Inherited Members
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.
Releases
5 releases since Debian 4.0 (Etch); the text changed 4 times.