Anharmonic Free Energy Update#172
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ejmeitz wants to merge 25 commits intotdep-developers:mainfrom
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… more readable code
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This PR takes code from Alois's
anharmonic_free_energybranch which already fixed some bugs in the existinganharmonic_free_energyand fixes all the remaining bugs to the best of my knowledge.The code calculates the first and second cumulant contributions (for F, S, U and Cv) and assumes that you are using self-consistent phonons. The constant correction terms (i.e.,$$V_0$$ ) from the paper cannot be calculated in TDEP as it requires interfacing with LAMMPS or some other energy calculator.
This should match exactly with my own implementation that I used to collect data for a paper which was compared to ground truth values from TI. I will verify and then mark the PR as ready for review.