[ase-users] query on code in NeighborList [SEC=UNCLASSIFIED]

[Paul White]

Thanks Chaps,

ASE is impressive stuff. The latest implementation of NeighborList has
an argument bothways=False. If this is set to True will this then return
the full neighbor list ? I am not sure what this parameter does.

Paul

Paul White
DSTO
Melbourne, Australia

-----Original Message-----
From: Jakob Schiøtz <schiotz at fysik.dtu.dk>
To: jensj at fysik.dtu.dk
Cc: Paul White <Paul.White at dsto.defence.gov.au>,
ase-users at listserv.fysik.dtu.dk
Subject: Re: [ase-users] query on code in NeighborList
[SEC=UNCLASSIFIED]
Date: Tue, 15 Feb 2011 09:43:10 +0100

On 15 Feb, 2011, at 9:32, jensj at fysik.dtu.dk wrote:
>> 
> 
> Yes.  It's being a bit more cleaver than the EMT implementation which will
> find all neighbor pairs twice.


To elaborate a bit:  There are two types of neighbor lists, "half" neighbor lists and "full" neighbor lists.  In a full neighbor list, all atoms have all their neighbors.  In a half neighbor list, all pairs of atoms appear only once, so if a is on b's list, b will NOT be on a's list.  Most simple classical potentials would use a half neighbor list to calculate each interaction only once, whereas for analysis a full neighbor list is often more convenient.

Jakob

--
Jakob Schiøtz, Ph.D.
Associate professor (lektor)
Study leader, M.Sc. in Physics and Nanotechnology
(kandidatstudieleder, Fysik og Nanoteknologi)
CINF, Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark
http://www.cinf.dtu.dk/~schiotz/




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