sc::fastpairiter::MOPairIter< PSymm > Class Template Reference

SpinMOPairIter iterates over pairs of spinorbitals of spin case Spin12 This class differs from other MOPairIter classes: 1) cannot start from arbitrary IJ, only IJ=0; 2) error checking maximally reduced. More...

#include <chemistry/qc/mbptr12/pairiter.h>

List of all members.

Public Member Functions
	MOPairIter (int nI, int nJ)
void	start ()
	Start the iteration.
void	next ()
	Move to the next pair.
	operator int () const
	Returns nonzero if the iterator currently holds valid data.
int	ij () const
	current composite index
int	i () const
	current index 1
int	j () const
	current index 2
int	ij (int i, int j) const
	returns an ij given i and j.
int	nij () const

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Detailed Description

template<PairSymm PSymm>
class sc::fastpairiter::MOPairIter< PSymm >

SpinMOPairIter iterates over pairs of spinorbitals of spin case Spin12 This class differs from other MOPairIter classes: 1) cannot start from arbitrary IJ, only IJ=0; 2) error checking maximally reduced.

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Member Function Documentation

template<PairSymm PSymm>

int sc::fastpairiter::MOPairIter< PSymm >::ij	(	int	i,
		int	j
	)			const

returns an ij given i and j.

It is slow, don't use it if you don't have to. i is assumed >= j, if necessary (i.e. when PSymm is AntiSymm or Symm). there's no error checking.

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The documentation for this class was generated from the following files:

• src/lib/chemistry/qc/mbptr12/pairiter.h
• src/lib/chemistry/qc/mbptr12/pairiter.impl.h