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Update guess_tempo_parameters
and tutorial on parameter choice / dkmax anomaly
#124
base: dev-v0.5
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@piperfw: Thank you very much for this. The tutorial is phenomonal. This is can be really helpful in makeing OQuPy more accessible for users outside of the St Andrews group. Together with the much improoved parameter guessing function I think it should therefor be added to the list of major contributions in v0.5, if you agree. I will hopefully find the time tomorrow to have a closer look at the parameter guessing funciton. I will get back to you on this then. |
High praise indeed! I don't see any harm in making the list of major contributions to v0.5 look longer :), thanks for the suggesting that. |
Addresses #96 and #23. Changes:
guess_tempo_parameters
can now use an optional system argument to determine a suitable timestep to resolve system dynamics; the smaller of this estimate and that made used analysing the bath correlations is used (see Improve guess_tempo_parameters depending on system parameters #96 for further discussion)tempo.py
modulesparameters.ipynb
includingtcut
,dt
,epsrel
epsrel
heuristic) information to determine convergence, and a suggested approach (determinetcut
at roughdt
,epsrel
, then check for convergence underdt,epsrel->0
)guess_tempo_parameters
with and without a system argumentoqupy.plot_correlations_with_parameters
are now centred]TempoParameters
(subdiv_limit
,liouvillain_epsrel
,add_correlation_time
) and degeneracy checking (unique=True
) in TEMPO computationsdkmax
, but quickly becomes infeasible when increasingdkmax
I would particularly appreciate feedback on the tutorial text @gefux, as this was written based on my own experiences of using TEMPO and what I have learnt from working with the parameters code over the last few days only.