Library

• Trajectory Methods
  • SurfaceHoppingMD
    • recognized_options
    • __init__()
    • restart()
    • update_weight()
    • clone()
    • random()
    • currently_interacting()
    • duration_initialize()
    • continue_simulating()
    • trace()
    • snapshot()
    • kinetic_energy()
    • potential_energy()
    • total_energy()
    • NAC_matrix()
    • mode_kinetic_energy()
    • draw_new_zeta()
    • hop_allowed()
    • direction_of_rescale()
    • rescale_component()
    • hamiltonian_propagator()
    • propagate_electronics()
    • surface_hopping()
    • hopper()
    • hop_update()
    • hop_to_it()
    • simulate()
  • Ehrenfest
    • __init__()
    • potential_energy()
    • surface_hopping()
  • AugmentedFSSH
    • __init__()
    • compute_delF()
    • advance_delR()
    • advance_delP()
    • direction_of_rescale()
    • gamma_collapse()
    • surface_hopping()
    • hop_update()
  • EvenSamplingTrajectory
    • recognized_options
    • __init__()
    • clone()
    • hopper()
    • hop_to_it()
• Built-in Models
  • (TD)DFT with Turbomole
    • turbomole_is_installed()
    • TurboControl
      • pcgrad_file
      • __init__()
      • control_file
      • check_turbomole_is_installed()
      • where_is_dg()
      • sdg()
      • adg()
      • cpc()
      • use_weight_derivatives()
      • run_single()
      • read_coords()
      • get_masses()
      • read_hessian()
      • add_point_charges()
      • read_point_charge_gradients()
    • TMModel
      • __init__()
      • apply_suggested_parameters()
      • update_coords()
      • call_turbomole()
      • compute()
      • clone()
  • Molecular Mechanics with OpenMM
    • openmm_is_installed()
    • OpenMM
      • __init__()
      • compute()
  • Diabatic Scattering Models
    • TullySimpleAvoidedCrossing
      • __init__()
      • V()
      • dV()
    • TullyDualAvoidedCrossing
      • __init__()
      • V()
      • dV()
    • TullyExtendedCouplingReflection
      • __init__()
      • V()
      • dV()
    • SuperExchange
      • __init__()
      • V()
      • dV()
    • SubotnikModelX
      • __init__()
      • V()
      • dV()
    • SubotnikModelS
      • __init__()
      • V()
      • dV()
    • Subotnik2D
      • __init__()
      • V()
      • dV()
    • ShinMetiu
      • __init__()
      • soft_coulomb()
      • d_soft_coulomb()
      • V_nuc()
      • V_el()
      • dV_nuc()
      • dV_el()
      • V()
      • dV()
    • LinearVibronic
      • __init__()
      • V()
      • dV()
    • SubotnikModelW
      • __init__()
      • V()
      • dV()
    • SubotnikModelZ
      • __init__()
      • V()
      • dV()
• Trajectory Traces
  • TraceManager
    • __init__()
    • spawn_tracer()
    • merge_tracer()
    • add_batch()
    • outcome()
    • counts()
    • event_list()
    • summarize()
    • as_dict()
  • InMemoryTrace
    • __init__()
    • collect()
    • record_event()
    • as_dict()
  • YAMLTrace
    • __init__()
    • files()
    • write_main_log()
    • collect()
    • record_event()
    • clone()
    • as_dict()