sc_SpatialMOPairIter_eq (3) - Linux Manuals

NAME

sc::SpatialMOPairIter_eq -

SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space.

SYNOPSIS

#include <pairiter.h>

Inherits sc::SpatialMOPairIter.

Public Member Functions

SpatialMOPairIter_eq (const Ref< MOIndexSpace > &space1)
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_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space.

It iterates over all i >= j combinations (total of (ni_+1)*(ni_+2)/2 pairs).

Member Function Documentation

int sc::SpatialMOPairIter_eq::ij_aa () const [inline, virtual]

Returns compound index ij for alpha-alpha case. The i == j combination doesn't make sense, so ij_aa() will return -1 for such pairs.

Implements sc::SpatialMOPairIter.

Author

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