Anharmonic Free Energy Update#172

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ejmeitz wants to merge 30 commits intotdep-developers:mainfrom

ejmeitz:ethan-afe

Commits on Mar 20, 2026

First draft of reshaped anharmonic_free_energy

OrbitalC
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ejmeitz
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First draft for cleaner anharmonic free energy and other thermodynamic properties

OrbitalC
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ejmeitz
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Small correction for cumulants and added some printing of results

OrbitalC
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ejmeitz
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Actually computing correction to the heat capacity with first order cumulants

OrbitalC
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ejmeitz
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Faster elastic properties with third order, correcting some typos and more readable code

OrbitalC
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ejmeitz
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Getting closer to a clean anharmonic_free_energy

OrbitalC
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ejmeitz
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Correcting a qpoint fetch on the full grid instead of the irreducible one

OrbitalC
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ejmeitz
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Setting real to right precision

OrbitalC
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ejmeitz
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Fix some prefactor for quantum fourthorder

OrbitalC
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ejmeitz
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Fixing Fourier transform fourthorder

OrbitalC
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ejmeitz
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First part of big cleanup: MD-TDEP

OrbitalC
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ejmeitz
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forgot to add the main.f90

OrbitalC
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ejmeitz
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Fix for the block averaging in anharmonic_free_energy

OrbitalC
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ejmeitz
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A little bit of cleaning

OrbitalC
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ejmeitz
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A bit of cleaning and some fix

OrbitalC
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ejmeitz
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More cleaning, and work in Voigt notation for stress

OrbitalC
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ejmeitz
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fix bugs
ejmeitz
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remove unneeded options, check build
ejmeitz
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seems mostly right now
ejmeitz
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Commits on Mar 24, 2026

Commits on Mar 26, 2026

update reference data
ejmeitz
committed

Commits on Mar 30, 2026

Commits on Mar 31, 2026

Merge branch 'main' into ethan-afe
ejmeitz
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Commits on Apr 3, 2026