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Update fermi level calculation method #210

Merged
merged 29 commits into from
Dec 21, 2024
Merged

Update fermi level calculation method #210

merged 29 commits into from
Dec 21, 2024

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AsymmetryChou
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Update fermi level calculation method:

  1. Enable cal_E_fermi to calculate Fermi level with smearing method. We add Fermi-Dirac smearing and Gaussian smearing, the two most common smearing method.
  2. Update related examples and unitest.

AsymmetryChou and others added 27 commits May 18, 2024 20:01
@AsymmetryChou
add kmesh mode in band.py
ce43621
@AsymmetryChou
add kmesh and run
29ab895
@AsymmetryChou
add example for get_fermi
3d7c909
@AsymmetryChou
Merge branch 'main' into get_fermi
485ad7f
@AsymmetryChou
add abstract_process.py and update get_fermi.ipynb
3adf759
@AsymmetryChou
add abstract_process in band.py
9459603
@AsymmetryChou
remove kmesh mode in band.py
98a7262
@AsymmetryChou
update example for get_fermi
9511d74
@AsymmetryChou
add get_eigs and get_fermi_level in abstract_process.py
06b2fa0
@AsymmetryChou
update band.py with get_fermi
670b6c8
@AsymmetryChou
remove unnecessary packages
fa52c64
@AsymmetryChou
rename abstracprocess as elec_struc_cal.py
a325139
@AsymmetryChou
add docstring in elec_struc_cal.py
87c517d
@AsymmetryChou
remove usegui and results_path in elec_struc_cal.py
d7a5e12
@AsymmetryChou
use klist to calculate efermi in band.py
22c65d2
@AsymmetryChou
update get_fermi example
894d9e1
@AsymmetryChou
add unitest for get_fermi
56b20ae
@AsymmetryChou
add nnsk.best.pth
f06d288
@AsymmetryChou
remove test
6cae4f9
@AsymmetryChou
Merge branch 'main' into get_fermi
ceac3b5
@QG-phy
Refactor Band class to use torch.nn.Module for model parameter in __i…
4362149 
…nit__
@QG-phy
Refactor test_get_fermi to use meshgrid instead of kmesh
58c079b
@AsymmetryChou
Merge branch 'main' into get_fermi
56b4c2f
@AsymmetryChou
update cal_fermi_level with smearing and its example, unitest etc.
1ab4aef
@AsymmetryChou
update test_get_fermi.py
41c4e8b
@AsymmetryChou
Merge branch 'main' into get_fermi
9005ffc
@AsymmetryChou
update get_fermi.ipynb
a1f3f5c
@floatingCatty floatingCatty self-requested a review December 21, 2024 04:20
floatingCatty
floatingCatty previously approved these changes Dec 21, 2024
View reviewed changes
@QG-phy QG-phy merged commit 9b7272d into deepmodeling:main Dec 21, 2024
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@QG-phy QG-phy QG-phy approved these changes

@floatingCatty floatingCatty floatingCatty left review comments

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3 participants
@AsymmetryChou @floatingCatty @QG-phy