CDTK

Contents:

  • Installation of CDTK
  • Example (GAMESSUS): Sampling initial conditions for a water molecule
  • Example (GAMESSUS): Excited H2O+ in external electric field (BO+FSSH)
  • Example (GAMESSUS): Dynamics of H2+ Fewest Switches Surface Hopping.
  • Example (XMOLECULE): Dynamics of H2O+ with a classical electron
  • Example (XMOLECULE): H2O exposed to x-ray pulse
  • Example (XMOLECULE): H2O+ hole dynamics
  • Example (XMOLECULE): Liquid water (embedded QM/MM)
  • Description of file formats
  • CDTK
    • CDTK package
      • Subpackages
        • CDTK.Dynamics package
        • CDTK.Interfaces package
        • CDTK.Models package
        • CDTK.Tools package
      • Submodules
      • Module contents
CDTK
  • CDTK
  • CDTK package
  • CDTK.Models package
  • View page source

CDTK.Models package

Submodules

  • CDTK.Models.Coulomb module
    • Coulomb
      • Coulomb.getPotentialFunction()
  • CDTK.Models.DiabaticToAdiabatic2States module
    • DiabaticToAdiabatic2States
      • DiabaticToAdiabatic2States.ret_NAC()
      • DiabaticToAdiabatic2States.ret_V1()
      • DiabaticToAdiabatic2States.ret_V2()
      • DiabaticToAdiabatic2States.ret_dqV1()
      • DiabaticToAdiabatic2States.ret_dqV2()
  • CDTK.Models.DoubleACM module
    • DoubleACM
      • DoubleACM.getCplMatrixElement()
      • DoubleACM.getPotentialFunction()
  • CDTK.Models.HarmonicOsc module
    • HarmonicOsc
      • HarmonicOsc.getCplMatrixElement()
      • HarmonicOsc.getPotentialFunction()
  • CDTK.Models.MDiabats module
    • MultDiabats
      • MultDiabats.getCplMatrixElement()
      • MultDiabats.getPotentialFunction()
  • CDTK.Models.SimpleACM module
    • SimpleACM
      • SimpleACM.getCplMatrixElement()
      • SimpleACM.getPotentialFunction()
  • CDTK.Models.TullyA module
    • W11_TA()
    • W12_TA()
    • W22_TA()
    • W_TA()
    • dq_W11_TA()
    • dq_W12_TA()
    • dq_W22_TA()
    • f_D()
    • f_EGrad()
    • f_NAC()
    • f_W()

Module contents

PotentialModels: a module for model potentials

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