GSP
Quick Navigator

Search Site

Unix VPS
A - Starter
B - Basic
C - Preferred
D - Commercial
MPS - Dedicated
Previous VPSs
* Sign Up! *

Support
Contact Us
Online Help
Handbooks
Domain Status
Man Pages

FAQ
Virtual Servers
Pricing
Billing
Technical

Network
Facilities
Connectivity
Topology Map

Miscellaneous
Server Agreement
Year 2038
Credits
 

USA Flag

 

 

Man Pages


Manual Reference Pages  -  SC_SPATIALMOPAIRITER_EQ (3)

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.

CONTENTS

Synopsis

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.

    Additional Inherited Members

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

Generated automatically by Doxygen for MPQC from the source code.

Search for    or go to Top of page |  Section 3 |  Main Index


Version 2.3.1 SC::SPATIALMOPAIRITER_EQ (3) Sun Apr 3 2016

Powered by GSP Visit the GSP FreeBSD Man Page Interface.
Output converted with manServer 1.07.