Anharmonic Free Energy Update - #172

Merged

mjv500 merged 33 commits into

tdep-developers:mainfrom

ejmeitz:ethan-afe

Aug 18, 2026

Commits on Mar 20, 2026

First draft of reshaped anharmonic_free_energy

OrbitalC
authored and
ejmeitz
committed
676991d
First draft for cleaner anharmonic free energy and other thermodynamic properties

OrbitalC
authored and
ejmeitz
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62f0086
Small correction for cumulants and added some printing of results

OrbitalC
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ejmeitz
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ac42a62
Actually computing correction to the heat capacity with first order cumulants

OrbitalC
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ejmeitz
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2b17875
Faster elastic properties with third order, correcting some typos and more readable code

OrbitalC
authored and
ejmeitz
committed
c3e0ecb
Getting closer to a clean anharmonic_free_energy

OrbitalC
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ejmeitz
committed
396ed74
Correcting a qpoint fetch on the full grid instead of the irreducible one

OrbitalC
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ejmeitz
committed
3497682
Setting real to right precision

OrbitalC
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ejmeitz
committed
d84de6a
Fix some prefactor for quantum fourthorder

OrbitalC
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ejmeitz
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e32d7b3
Fixing Fourier transform fourthorder

OrbitalC
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ejmeitz
committed
c16073d
First part of big cleanup: MD-TDEP

OrbitalC
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ejmeitz
committed
315ebb5
forgot to add the main.f90

OrbitalC
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ejmeitz
committed
18aafb3
Fix for the block averaging in anharmonic_free_energy

OrbitalC
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ejmeitz
committed
e95f9db
A little bit of cleaning

OrbitalC
authored and
ejmeitz
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3c58dcc
A bit of cleaning and some fix

OrbitalC
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ejmeitz
committed
32f6825
More cleaning, and work in Voigt notation for stress

OrbitalC
authored and
ejmeitz
committed
3a8c5d7
fix bugs
ejmeitz
committed
8a47a5b
remove unneeded options, check build
ejmeitz
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b9b53b9
seems mostly right now
ejmeitz
committed
56f049c

Commits on Mar 24, 2026

add tests, update manual
ejmeitz
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abbeb76
fix makefile, remove argon test
ejmeitz
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7eebac6
typo....
ejmeitz
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99681e6
round parsed values to 7 sig-figs
ejmeitz
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250e0bf
typo in reference
ejmeitz
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58030d9

Commits on Mar 26, 2026

update reference data
ejmeitz
committed
845b1f3

Commits on Mar 30, 2026

try rtol, atol
ejmeitz
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9636b30
calculate ref data withou MPI
ejmeitz
committed
7617cda

Commits on Mar 31, 2026

Merge branch 'main' into ethan-afe
ejmeitz
authored
3bd8189

Commits on Apr 3, 2026

Commits on Aug 17, 2026

Merge branch 'main' into ethan-afe
mjv500
authored
bb37f0d
update citation, remove lo_ prefixes
ejmeitz
committed
c4dbb2a
forgot lo in some places
ejmeitz
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66b0661