| sc::SpatialMOPairIter(3) | MPQC | sc::SpatialMOPairIter(3) |
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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| Sun Oct 4 2020 | Version 2.3.1 |