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add TBtrans Interface tbtrans_init.py and its test files #50

Merged
merged 26 commits into from
Dec 11, 2023
Merged

add TBtrans Interface tbtrans_init.py and its test files #50

merged 26 commits into from
Dec 11, 2023

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AsymmetryChou
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TBtrans Interface tbtrans_init.py

  • TBtrans (Tight-Binding transport) is a generic computer program which calculates transport and other physical quantities using the Green function formalism. It is a stand-alone program which allows extreme scale tight-binding calculations. For details, see https://www.sciencedirect.com/science/article/pii/S001046551630306X?via%3Dihub.
  • Output tbtrans input files (.nc) by extracting necessary information from deeptb-negf input files and predicting hamiltonian with deeptb model.
  • Support "dptb run" in command line ("task": "tbtrans_negf")
  • To run tbtrans_init.py, user need sisl package(https://zerothi.github.io/sisl/index.html)
  • With tbtrans_init.py's output and TBtrans input RUN.fdf, user could run TBtrans.
    - later I would make the interface able to generate RUN.fdf automatically.

floatingCatty
floatingCatty previously approved these changes Dec 1, 2023
print('Energy Unit: eV')


print(len(allbonds))
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delete this print

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@QG-phy QG-phy merged commit 287663d into deepmodeling:main Dec 11, 2023
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@QG-phy QG-phy added the Feature Request New feature or request label Dec 11, 2023
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3 participants