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fix assert bug for kpoints weight summation #60

Merged
merged 25 commits into from
Feb 2, 2024
Merged

fix assert bug for kpoints weight summation #60

merged 25 commits into from
Feb 2, 2024

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AsymmetryChou
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fix assert bug for kpoints weight summation in time_symmetry_reduce

@AsymmetryChou
Hartree2eV unit constant keep the same as dptb-negf
655522b
@AsymmetryChou
add transpose in lead_property.py
97cb862
@AsymmetryChou
add if condition for kpoints in lead_property.py
98f3f18
@AsymmetryChou
add kpoint-resolved cal in device_property.py
92de08c
@AsymmetryChou
add kmesh_sampling_negf in make_kpoints.py
5c2a21d
@AsymmetryChou
add gamma center and time symmetry to argcheck
8ef4ce1
@AsymmetryChou
output all negf related info into one file
85a4e3d
@AsymmetryChou
add output_freq for uni_grid
657a148
@AsymmetryChou
add kpoints info output
6c85a06
@AsymmetryChou
add docstring to time_symmetry_reduce
64a84ed
@AsymmetryChou
simplify time_symmetry_reduce
f55037d
@AsymmetryChou
fix I-V profile as a k-averaged value
db91065
@AsymmetryChou
fix docstring in lead_property
77b26cc
@AsymmetryChou
add muti-kpoints T calculation (graphene) in test_negf_run.py
3df13e9
@AsymmetryChou
add test_negf_kmesh_sampling.py
53e0a6b
@AsymmetryChou
fix test_tbtrans_init.py bug due to updating of ev2hartree
4e099e9
@AsymmetryChou
remove unnecssary print
fb4d58f
@AsymmetryChou
add docstring to sigmaLR2Gamma
0efb758
@AsymmetryChou
check the consistency of kmesh and pbc in NEGF.py
6c50d46
@AsymmetryChou
update time_symmetry_reduce in make_kpoints.py
aee675a
@AsymmetryChou
add comments in MP sampling
016f067
@AsymmetryChou
update docstring and comments in time_reversal
0744dc4
@AsymmetryChou
fix k sum bug in assert
07e56af
@AsymmetryChou
add abs to assert
759343b
@AsymmetryChou
Merge branch 'main' into ksum
0ddfcc0
@QG-phy QG-phy merged commit 7873b47 into deepmodeling:main Feb 2, 2024
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@QG-phy QG-phy QG-phy approved these changes

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@AsymmetryChou @QG-phy