[ase-users] Returning B' from eos.fit()

[Ask Hjorth Larsen]

Hi,

The Eos class takes all the input up front, right? So strictly speaking it
does not quite need a fit() method. It could just have attributes .e and .v
and .B and .dBdx.

(With respect to which property is the derivative taken?)

El jue., 13 sept. 2018 20:29, Jens Jørgen Mortensen <jjmo at dtu.dk> escribió:

> Den 13-09-2018 kl. 12:20 skrev Ask Hjorth Larsen via ase-users:
> > Hi,
> >
> > Am Do., 13. Sep. 2018 um 10:43 Uhr schrieb Daniel Marchand via
> > ase-users <ase-users at listserv.fysik.dtu.dk>:
> >> Hi Everyone,
> >>
> >> It seems like the eos.fit() function only returns E0, V0 and B.
> However, in my use case I also need the derivative of bulk modulus, B'.
> >>
> >> I know that this variable must be computed within ASE, but is there a
> way I can access this variable?
> >>
> >> e.g. it would be nice to have something like:
> >>
> >> v0, e0, B, B_p = eos.fit()
> >>
> >> or maybe
> >>
> >> v0, e0, B, B_p = eos.fit(return_bulkmod_derivative=True)
> > Sorry, you would need to hack a bit to get extra things out.
>
> Would be really good if we could easily get all 4 numbers.  How about a
> new method: eos.fit4() ?  Or can someone think of a better name.
>
> Jens Jørgen
>
> >
> > Best regards
> > Ask
> >
> >>
> >> Best,
> >>
> >> Daniel
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