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.
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_neq, and sc::SpatialMOPairIter_eq.
Author
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Version 2.3.1 Fri Feb 19 2016 sc::SpatialMOPairIter(3)
