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

[Jens Jørgen Mortensen]

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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