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sc::SpatialMOPairIter

SpatialMOPairIter gives the ordering of pairs of spatial orbitals.

#include <pairiter.h>

Inherits sc::MOPairIter.

Inherited by sc::SpatialMOPairIter_eq, and sc::SpatialMOPairIter_neq.


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.

SpatialMOPairIter gives the ordering of pairs of spatial orbitals.

Different spin cases appear.

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.

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