man sc_MOPairIter (Fonctions bibliothèques) - MOPairIter gives the ordering of orbital pairs.

NAME

sc::MOPairIter - MOPairIter gives the ordering of orbital pairs.

SYNOPSIS



#include <pairiter.h>

Inherits sc::RefCount.

Inherited by sc::SpatialMOPairIter.

Public Member Functions

MOPairIter (const Ref< MOIndexSpace > &space_i, const Ref< MOIndexSpace > &space_j)

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

Start the iteration. virtual void next ()=0

Move to the next pair. virtual operator int () const =0

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

Returns the number of functions in space i. int nj () const

Returns the number of functions in space j. int i () const

Returns index i. int j () const

Returns index j. int nij () const

Returns the number of pair combinations for this iterator. int ij () const

Returns the current iteration.

Protected Attributes

bool i_eq_j_

int ni_

int nj_

int i_

int j_

int nij_

int ij_

Detailed Description

MOPairIter gives the ordering of orbital pairs.

Author

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