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Published May 23, 2023 | Version v2.4.0
Software Open

wangenau/eminus: v2.4.0

Authors/Creators

  • 1. Friedrich-Schiller-Universität Jena: Jena, Thüringen, DE
  • 2. Taiwan Semiconductor Manufacturing
  • 3. Center for Advanced Systems Understanding

Description

  • New features
    • Add GGA functionals!
      • Add internal PBE, PBEsol, and Chachiyo functionals
      • Option to use all GGAs from Libxc using pylibxc or PySCF
  • Miscellaneous
    • Add Thomas-Fermi and von Weizsäcker kinetic energy density functions
    • Rewrite functionals for better readability
    • Fix Torch operators in some edge cases
    • Merge configuration files in tox.ini
    • Update minimum versions of dependencies

Files

wangenau/eminus-v2.4.0.zip

Files (7.7 MB)

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md5:37dbe47d2331bbb5a18a4c52305e5e71
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Additional details

Related works

Is identical to
https://gitlab.com/wangenau/eminus (URL)