Model

This module contains all available charge models. Currently, only the electronegativity equilibration model (EEQ) is implemented.

• 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()