man sc_SpatialMOPairIter_neq (Fonctions bibliothèques) - SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces.

NAME

sc::SpatialMOPairIter_neq - SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces.

SYNOPSIS



#include <pairiter.h>

Inherits sc::SpatialMOPairIter.

Public Member Functions

SpatialMOPairIter_neq (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2)

Initialize an iterator for the given MO spaces. void start (const int ij_offset=0)

Initialize the iterator assuming that iteration will start with pair ij_offset. void next ()

Move to the next pair. operator int () const

Returns nonzero if the iterator currently hold valid data. int nij_aa () const

Returns the number of functions in alpha-alpha space. int nij_ab () const

Returns the number of functions in alpha-beta space. int ij_aa () const

Returns compound index ij for alpha-alpha case. int ij_ab () const

Returns compound index ij for alpha-beta case. int ij_ba () const

Returns compound index ij for beta-alpha case.

Detailed Description

SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces.

It iterates over all ij combinations (total of ni_*nj_ pairs).

Author

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