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Add Kubo-Greenwood functionality #139

Merged
merged 41 commits into from
Jun 4, 2022
Merged

Add Kubo-Greenwood functionality #139

merged 41 commits into from
Jun 4, 2022

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timcallow
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The Kubo-Greenwood formalism allows us to compute conductivity and also a measure of mean ionization state. This PR introduces a new conductivity module within the postprocess sub-folder, which currently contains the KuboGreenwood class and related functions.

timcallow and others added 30 commits November 30, 2021 12:05
@timcallow
Add Kubo-Greenwood functionality
1e5ac9f
@timcallow
add nmax and lmax input options, check_sum_rule function and fix summ…
dfa74db 
…ation over m quantum number
@timcallow
add eig_min_diff, eig_max_diff and occ_min_diff params to reduce comp…
3a9dc1c 
… time for KG formula
@timcallow
Begin to add vectorization for calculation of integrals and matrix el…
0cd363e 
…ements
@timcallow
vectorize the nested loops in calc_sig function
33f91bc
@timcallow
make cond_tot no longer a property and few other small changes
116a3ef
@timcallow
Allow different orb subsets for calculation of separate contributions…
399ce3e 
… to conductivity
@timcallow
Merge branch 'massacrier_bands_alt' into kubo_greenwood_alt
f9f38af
@timcallow
Adapt Kubo-Greenwood for bands bc
fb38919
@timcallow
Change KG functions to account for the actual orb_subset requested
3d4b065
@timcallow
Merge branch 'atomec-project:develop' into kubo_greenwood_alt
757ea22
@timcallow
Merge pull request #5 from timcallow/massacrier_bands_alt
2f3f9ec 
Massacrier bands alt
@timcallow
Add Kubo-Greenwood functionality
7c9037a
@timcallow
add nmax and lmax input options, check_sum_rule function and fix summ…
d86e317 
…ation over m quantum number
@timcallow
add eig_min_diff, eig_max_diff and occ_min_diff params to reduce comp…
b83d508 
… time for KG formula
@timcallow
Begin to add vectorization for calculation of integrals and matrix el…
9b274c7 
…ements
@timcallow
vectorize the nested loops in calc_sig function
c24238c
@timcallow
make cond_tot no longer a property and few other small changes
a00659e
@timcallow
Allow different orb subsets for calculation of separate contributions…
1296415 
… to conductivity
@timcallow
Adapt Kubo-Greenwood for bands bc
882b2f0
@timcallow
Change KG functions to account for the actual orb_subset requested
9cfee98
@timcallow
adapt for new bandstructure naming
475fb20
@timcallow
Merge remote-tracking branch 'refs/remotes/Timfork/kubo_greenwood_alt…
2df5194 
…' into kubo_greenwood_alt
@timcallow
Merge branch 'develop' into kubo_greenwood_alt
208fa46
@timcallow
Merge remote-tracking branch 'Timfork/develop' into kubo_greenwood_alt
b96955d
@timcallow
Move Kubo-Greenwood to postprocess/localization
3ff5d70
@timcallow
Move Kubo-Greenwood to conductivity module and begin tidying for PR
b506913
@timcallow
Fix issue with cv sigma term, change large arrays to float32 and vari…
d5e73c8 
…ous tidy up
@timcallow
Add many docstrings and remove explicit k-loop in occ and eig mat dif…
403e689 
…ference funcs
@timcallow
Move Lorentzian to mathools
36e494e
@timcallow timcallow marked this pull request as ready for review April 22, 2022 10:07
@timcallow timcallow merged commit 8c945ca into atomec-project:develop Jun 4, 2022
@timcallow timcallow deleted the kubo_greenwood_alt branch June 4, 2022 10:29
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@DanielKotik DanielKotik Awaiting requested review from DanielKotik

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