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

[Jens Jørgen Mortensen]

On 09/13/2018 08:45 PM, Ask Hjorth Larsen wrote:
> 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.

True.

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

Pressure, I think.

Jens Jørgen

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