CDTK.Dynamics package

Subpackages

• CDTK.Dynamics.Models package
  • Submodules
    • CDTK.Dynamics.Models.C2H2_3p module
      • grd()
      • pot()
    • CDTK.Dynamics.Models.testModels module
      • crossing2D()
      • tetrahedron()
  • Module contents

Submodules

• CDTK.Dynamics.Constraints module
  • Constraints
    • Constraints.check_constraints()
    • Constraints.enforceConstraints()
    • Constraints.get_correction_r()
    • Constraints.get_correction_v()
    • Constraints.get_dg0dg1_matrix()
• CDTK.Dynamics.EhrenfestDyn module
  • EhrenfestDyn
    • EhrenfestDyn.decay_of_mixing()
    • EhrenfestDyn.get_funcDPL()
    • EhrenfestDyn.get_funcE()
    • EhrenfestDyn.get_funcG()
    • EhrenfestDyn.get_funcVD()
    • EhrenfestDyn.get_prob_FS()
    • EhrenfestDyn.gradient_ED()
    • EhrenfestDyn.linear_interpolate()
    • EhrenfestDyn.linear_interpolate_Vd()
• CDTK.Dynamics.FieldCouplings module
  • FieldCouplings
    • FieldCouplings.convert_waveform_unit()
    • FieldCouplings.getDressedVd()
    • FieldCouplings.getDressedVd_dUdt()
    • FieldCouplings.getElectricField()
    • FieldCouplings.getEpF_D_Umat()
    • FieldCouplings.getGaussianPulse()
    • FieldCouplings.getSinusoidalPulse()
    • FieldCouplings.getUserDefinedPulse()
• CDTK.Dynamics.IniConSampler module
  • IniConSampler
    • IniConSampler.burnin()
    • IniConSampler.init_samplewigner()
    • IniConSampler.init_wigner()
    • IniConSampler.nm2x_coord()
    • IniConSampler.sample()
    • IniConSampler.sampleR()
    • IniConSampler.sampleW()
    • IniConSampler.sampleWigner()
    • IniConSampler.sampler_boltzmann()
  • bwd_fft()
  • get_omega()
  • rotation()
  • sampleRotation()
  • sampler_zero_point_energy()
  • sampler_zero_point_energy_rpmd()
• CDTK.Dynamics.InputfileSH module
  • Inputfile_SurfaceHopping
    • Inputfile_SurfaceHopping.check_input()
• CDTK.Dynamics.MCElectronDynamics module
  • ElectronicState
    • ElectronicState.initLogs()
    • ElectronicState.rate()
    • ElectronicState.step()
    • ElectronicState.write_log()
    • ElectronicState.write_logs()
• CDTK.Dynamics.MDIntegrators module
  • velocityVerlet()
• CDTK.Dynamics.MINTF_DH module
  • Idx2Str()
  • flatten_list()
  • getAO_Coeff()
  • getAO_NOCC()
  • getCI_Cplmat()
  • getCI_Energy()
  • getCI_Gradient()
  • getCharge_onAtom()
  • runMolcasDHCplmat()
  • runMolcasDHEnergyGradient()
  • runMolcasDHGradient()
  • runMolcasHFKoopmansAOCoeff()
• CDTK.Dynamics.MINTF_HFKEE module
  • getAO_Coeff()
  • getAO_NOCC()
  • getHFKoopmans_Cplmat()
  • getHFKoopmans_Energy()
  • getHFKoopmans_Gradient()
  • runMolcasHFKoopmansAOCoeff()
  • runMolcasHFKoopmansCplmat()
  • runMolcasHFKoopmansEnergy()
  • runMolcasHFKoopmansGradient()
• CDTK.Dynamics.MINTF_ScfOrb module
  • getAO_Coeff()
  • getAO_NOCC()
  • getHFKoopmans_Cplmat()
  • getHFKoopmans_Energy()
  • getHFKoopmans_Gradient()
  • runMolcasHFKoopmansCplmat()
  • runMolcasHFKoopmansEnergy()
  • runMolcasHFKoopmansGradient()
• CDTK.Dynamics.MolcasInterfaceSH module
  • getAOCoeff_mld()
  • getAO_Coeff()
  • getAO_NOCC()
  • getCASSCF_AnalyticalGrad()
  • getCASSCF_AnalyticalGradMultElecS()
  • getCASSCF_Cplmat()
  • getCASSCF_Energy()
  • getHFKoopmans_Cplmat()
  • getHFKoopmans_Energy()
  • getHFKoopmans_Gradient()
  • getKoopmans_Energy()
  • getTAS_DipEn()
  • load_input()
  • runMolcasAOCoeff()
  • runMolcasCplmat()
  • runMolcasEnergy()
  • runMolcasGradient()
  • runMolcasGradientMultElecS()
  • runMolcasHFKoopmansAOCoeff()
  • runMolcasHFKoopmansCplmat()
  • runMolcasHFKoopmansCplmatAlter()
  • runMolcasHFKoopmansEnergy()
  • runMolcasHFKoopmansGradient()
  • runMolcasKoopmansEnergy()
  • runMolcasTASpectra()
• CDTK.Dynamics.ObservableCharge module
  • ObservableCharge
    • ObservableCharge.getCharge()
• CDTK.Dynamics.ObservableEE module
  • ObservableEE
    • ObservableEE.getElecHolePosition()
    • ObservableEE.getMapAO_Atom()
    • ObservableEE.trajXeh2VTF()
• CDTK.Dynamics.ObservableEH module
  • ObservableEH
    • ObservableEH.getElecHolePosition()
    • ObservableEH.getMapAO_Atom()
    • ObservableEH.trajXeh2VTF()
• CDTK.Dynamics.ObservableTAS module
  • ObservableTAS
    • ObservableTAS.getDipoleEnergyTAS()
• CDTK.Dynamics.QChemInterface module
  • flatten_float_list()
  • flatten_list()
  • getHF_Energy()
  • get_NMode()
  • load_input()
  • load_qchem()
  • runQchem()
  • runQchemNMode()
  • save_qchem()
• CDTK.Dynamics.QChemInterface2 module
  • getHF_Energy()
  • getHartreeFockEnergy()
  • runQchem()
• CDTK.Dynamics.SimulationBox module
  • SimulationBox
    • SimulationBox.add_ehrenfest_dynamics_cntrl()
    • SimulationBox.add_field_coupling_cntrl()
    • SimulationBox.add_observable_cntrl()
    • SimulationBox.add_population_dynamics_cntrl()
    • SimulationBox.add_surface_hopping_cntrl()
    • SimulationBox.centerOfMassVelocity()
    • SimulationBox.getAdiabaticPopulation()
    • SimulationBox.getKineticEnergy()
    • SimulationBox.getMomentum()
    • SimulationBox.getPotEnergy()
    • SimulationBox.getProperty2D_F()
    • SimulationBox.getPropertyTable()
    • SimulationBox.getPropertyTableDir_E()
    • SimulationBox.getPropertyTableDir_F()
    • SimulationBox.getReducedMass()
    • SimulationBox.getRotationalEnergy()
    • SimulationBox.getTranslationalEnergy()
    • SimulationBox.getVibrationalEnergy()
    • SimulationBox.getVibrationalMomentum()
    • SimulationBox.integrate()
    • SimulationBox.load()
    • SimulationBox.loadDirectory()
    • SimulationBox.removeCenterMassMotion()
    • SimulationBox.reset()
    • SimulationBox.save()
    • SimulationBox.stop_protect()
    • SimulationBox.traj2VTF()
  • load()
• CDTK.Dynamics.SimulationBox2 module
  • SimulationBox
    • SimulationBox.add_observable_cntrl()
    • SimulationBox.centerOfMassVelocity()
    • SimulationBox.getKineticEnergy()
    • SimulationBox.getMomentum()
    • SimulationBox.getPotEnergy()
    • SimulationBox.getProperty2D_F()
    • SimulationBox.getPropertyTable()
    • SimulationBox.getPropertyTableDir_E()
    • SimulationBox.getPropertyTableDir_F()
    • SimulationBox.getReducedMass()
    • SimulationBox.getRotationalEnergy()
    • SimulationBox.getTranslationalEnergy()
    • SimulationBox.getVibrationalEnergy()
    • SimulationBox.getVibrationalMomentum()
    • SimulationBox.integrate()
    • SimulationBox.load()
    • SimulationBox.loadDirectory()
    • SimulationBox.removeCenterMassMotion()
    • SimulationBox.save()
    • SimulationBox.traj2VTF()
  • load()
• CDTK.Dynamics.SurfaceHoppingFS module
  • SurfaceHoppingFS
    • SurfaceHoppingFS.get_funcDPL()
    • SurfaceHoppingFS.get_funcE()
    • SurfaceHoppingFS.get_funcG()
    • SurfaceHoppingFS.get_funcVD()
    • SurfaceHoppingFS.get_prob_FS()
    • SurfaceHoppingFS.gradient_FS()
    • SurfaceHoppingFS.gradient_simple()
    • SurfaceHoppingFS.linear_interpolate()
    • SurfaceHoppingFS.linear_interpolate_Vd()
    • SurfaceHoppingFS.switch_condition()
• CDTK.Dynamics.SurfaceHoppingLZ module
  • SurfaceHoppingLZ
    • SurfaceHoppingLZ.get_funcE()
    • SurfaceHoppingLZ.get_funcG()
    • SurfaceHoppingLZ.gradient_LZ()
    • SurfaceHoppingLZ.switch_condition()
• CDTK.Dynamics.SurfaceHoppingLZ2 module
  • SurfaceHoppingLZController
    • SurfaceHoppingLZController.is_gap_min_down()
    • SurfaceHoppingLZController.is_gap_min_up()
    • SurfaceHoppingLZController.update()
    • SurfaceHoppingLZController.update_potentials()
  • gap_parameters()
  • hopping_probability()
  • is_hopp()
  • is_hopp_energy()
  • velocity_correction()
• CDTK.Dynamics.Thermostat module
  • Thermostat
    • Thermostat.apply()
    • Thermostat.init_input_options()
• CDTK.Dynamics.Tools module
  • calcCM()
  • energy_partition()
  • erot()
  • etrans()
  • evib()
  • flatten_list()
  • inertiaTensor()
  • internalcoords()
  • jtot()
  • principalAxes()
  • pvib()
  • velautocor()
  • veltoCM()
  • veltoprincipal()
• CDTK.Dynamics.Trajectory module
  • Trajectory
    • Trajectory.getCOM()
    • Trajectory.init_log()
    • Trajectory.integrate()
    • Trajectory.kinetic_energy()
    • Trajectory.log()
    • Trajectory.log_to_file()
    • Trajectory.restart()
    • Trajectory.set_constraints()
• CDTK.Dynamics.Trajectory_SH module
  • Trajectory_SH
    • Trajectory_SH.init_log()
    • Trajectory_SH.integrate()
    • Trajectory_SH.kinetic_energy()
    • Trajectory_SH.log()
    • Trajectory_SH.log_to_file()
    • Trajectory_SH.restart()
    • Trajectory_SH.set_constraints()
  • W11_TA()
  • W11_TB()
  • W12_TA()
  • W12_TB()
  • W22_TA()
  • W22_TB()
  • W_TA()
  • W_TB()
  • dot()
  • dq_W11_TA()
  • dq_W11_TB()
  • dq_W12_TA()
  • dq_W12_TB()
  • dq_W22_TA()
  • dq_W22_TB()
  • return_TullyA_traj()
  • return_TullyB_traj()
  • run_TullyA()
  • run_TullyA_Fig4()
  • run_TullyB()
  • run_TullyB_Fig5()
• CDTK.Dynamics.populationdynamic module

Module contents

NEWTON: a module for classical dynamics