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Torch Autodiff Multicharge

  • Installation
  • Module reference
    • Parameters: Defaults
    • EEQ Model (2019)
    • Model
    • Model: Base Charge Model
    • Electronegativity equilibration charge model
  • Repository
  • Suggest edit

Module reference

Module reference#

The following modules are contained with tad_multicharge.

  • Parameters: Defaults
  • EEQ_CN_CUTOFF
  • EEQ_CN_MAX
  • EEQ_KCN
  • EEQ Model (2019)
  • chi
  • eta
  • rad
  • Model
  • Model: Base Charge Model
  • ChargeModel
    • ChargeModel.chi
    • ChargeModel.eta
    • ChargeModel.kcn
    • ChargeModel.rad
    • ChargeModel.solve()
  • Electronegativity equilibration charge model
  • EEQModel
    • EEQModel.param2019()
    • EEQModel.solve()
  • get_charges()

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By Marvin Friede

© Copyright 2023 Marvin Friede.