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

[Jens Jørgen Mortensen]

On Wed, 2011-02-16 at 12:05 +1100, Paul White wrote:
> 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.

Yes, I think that's what it does.

Ask:  Could you add a little description about this "bothways" parameter
here:

https://wiki.fysik.dtu.dk/ase/ase/calculators/calculators.html#building-neighbor-lists

Jens Jørgen

> 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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