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Torch Autodiff Multicharge

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

Index

C | E | G | K | M | P | R | S | T

C

  • ChargeModel (class in tad_multicharge.model.base)
  • chi (in module tad_multicharge.param.eeq2019)
    • (tad_multicharge.model.base.ChargeModel attribute)

E

  • EEQ_CN_CUTOFF (in module tad_multicharge.param.defaults)
  • EEQ_CN_MAX (in module tad_multicharge.param.defaults)
  • EEQ_KCN (in module tad_multicharge.param.defaults)
  • EEQModel (class in tad_multicharge.model.eeq)
  • eta (in module tad_multicharge.param.eeq2019)
    • (tad_multicharge.model.base.ChargeModel attribute)

G

  • get_charges() (in module tad_multicharge.model.eeq)

K

  • kcn (tad_multicharge.model.base.ChargeModel attribute)

M

  • module
    • tad_multicharge.model
    • tad_multicharge.model.base
    • tad_multicharge.model.eeq
    • tad_multicharge.param
    • tad_multicharge.param.defaults
    • tad_multicharge.param.eeq2019

P

  • param2019() (tad_multicharge.model.eeq.EEQModel class method)

R

  • rad (in module tad_multicharge.param.eeq2019)
    • (tad_multicharge.model.base.ChargeModel attribute)

S

  • solve() (tad_multicharge.model.base.ChargeModel method)
    • (tad_multicharge.model.eeq.EEQModel method)

T

  • tad_multicharge.model
    • module
  • tad_multicharge.model.base
    • module
  • tad_multicharge.model.eeq
    • module
  • tad_multicharge.param
    • module
  • tad_multicharge.param.defaults
    • module
  • tad_multicharge.param.eeq2019
    • module

By Marvin Friede

© Copyright 2023 Marvin Friede.