[ase-users] NEB code

[Peterson, Andrew]

You probably saw the line
<https://gitlab.com/ase/ase/blob/master/ase/neb.py#L315> f = forces[i - 1],
and then f is modified. That first line returns a “view” of the original
array, so when f is modified so is the original forces array. It's just a
numpy way of dealing with slices.


On Tue, Aug 20, 2019 at 11:37 AM Alaithan, Zainab via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> I am examining NEB code because I am facing some convergence problems when
> I increase the number of images from 3. I noticed that NEB get.forces
> method returns the real forces instead of the modified forces.
>
>
> The modified forces are calculated as 'f'
> but the method returns 'forces' rather than 'f'
>
>
> am I missing something?
>
>
> Thank you,
>
>
> Regards,
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
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-- 
Andrew Peterson
Associate Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst
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