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MaxwellLink 0.4.1
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MaxwellLink 0.4.1
  • MaxwellLink
    • Introduction
    • Installation
    • Usage Guide
    • Exascale simulations
    • Agent Skills
    • Tutorials
      • Introduction to real-time time-dependent Hartree-Fock theory
      • Driven dynamics with TLS
      • Rabi splitting with TLS
      • Rabi splitting of coupled harmonic oscillators
      • Electronic strong coupling with HCN
      • Collective, heterogeneous coupling of QuTiP + RT-TDDFT HCN molecules
      • Vibrational strong coupling with liquid water: Unix socket
      • Multimode Fabry-Perot cavity: Linear spectra and 2D polariton dynamics
      • Spontaneous emission of TLS: TCP socket
      • Vibrational strong coupling of liquid water in a Bragg resonator: Unix socket
      • Comparison between different kernel functions in polarization densities
      • DFTB+ socket coupling with MaxwellLink
    • Architecture
    • EM Solvers
      • Meep FDTD Solver Coupled to Molecules
      • Single-Mode Cavity
      • Multimode Cavity
      • Laser-Driven Simulation
      • Meep Socket-Susceptibility Solver
    • Drivers
      • TLS driver
      • SHO driver
      • QuTiP driver
      • RT-TDDFT driver
      • RT-TDDFT-Ehrenfest driver
      • ASE driver
      • Lorentz-Bath driver
      • LAMMPS driver
      • DFTB+ driver
      • CP2K driver
    • Contributing
    • API reference
      • maxwelllink package
        • maxwelllink.cavity package
          • maxwelllink.cavity.bragg module
          • maxwelllink.cavity.dummy_cavity module
          • maxwelllink.cavity.npom module
          • maxwelllink.cavity.rod module
          • maxwelllink.cavity.vacuum module
        • maxwelllink.cli package
          • maxwelllink.cli.mxl module
          • maxwelllink.cli.mxl_clean module
          • maxwelllink.cli.mxl_hpc module
          • maxwelllink.cli.mxl_init module
        • maxwelllink.em_solvers package
          • maxwelllink.em_solvers.dummy_em module
          • maxwelllink.em_solvers.gridmd module
          • maxwelllink.em_solvers.laser_driven module
          • maxwelllink.em_solvers.meep module
          • maxwelllink.em_solvers.multimode_cavity module
          • maxwelllink.em_solvers.single_mode_cavity module
        • maxwelllink.measurements package
          • maxwelllink.measurements.dummy_measurement module
          • maxwelllink.measurements.meep_linear module
        • maxwelllink.molecule package
          • maxwelllink.molecule.molecule module
          • maxwelllink.molecule.molecule_legacy module
        • maxwelllink.mxl_drivers package
          • maxwelllink.mxl_drivers.lammps package
            • maxwelllink.mxl_drivers.lammps.install module
          • maxwelllink.mxl_drivers.python package
            • maxwelllink.mxl_drivers.python.models package
              • maxwelllink.mxl_drivers.python.models.ase_model module
              • maxwelllink.mxl_drivers.python.models.dummy_model module
              • maxwelllink.mxl_drivers.python.models.lorentz_bath_model module
              • maxwelllink.mxl_drivers.python.models.qutip_model module
              • maxwelllink.mxl_drivers.python.models.rt_ehrenfest_model module
              • maxwelllink.mxl_drivers.python.models.rttddft_model module
              • maxwelllink.mxl_drivers.python.models.sho_model module
              • maxwelllink.mxl_drivers.python.models.tls_model module
            • maxwelllink.mxl_drivers.python.mxl_driver module
        • maxwelllink.sockets package
          • maxwelllink.sockets.aggregated module
          • maxwelllink.sockets.aggregated_susceptibility module
          • maxwelllink.sockets.protocol module
          • maxwelllink.sockets.sockets module
          • maxwelllink.sockets.susceptibility module
        • maxwelllink.tools package
          • maxwelllink.tools.harmonic_oscillator_helper module
          • maxwelllink.tools.ir module
          • maxwelllink.tools.plotting module
          • maxwelllink.tools.pulses module
          • maxwelllink.tools.tddft_spectrum module
          • maxwelllink.tools.transverse_components module
        • maxwelllink.units module
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maxwelllink package¶

Subpackages¶

  • maxwelllink.cavity package
    • BraggResonator
      • BraggResonator.__init__()
      • BraggResonator.allowed_bounds_nm
      • BraggResonator.emission_setup()
      • BraggResonator.estimate_driver_count()
      • BraggResonator.linear_spectrum()
      • BraggResonator.make_simulation()
      • BraggResonator.meep_to_nm()
      • BraggResonator.nm_to_meep()
      • BraggResonator.optical_setup()
      • BraggResonator.place_molecule()
      • BraggResonator.place_region()
      • BraggResonator.plot()
      • BraggResonator.purcell()
      • BraggResonator.sim_kwargs()
      • BraggResonator.summary()
    • DummyCavity
      • DummyCavity.__init__()
      • DummyCavity.allowed_bounds_nm
      • DummyCavity.emission_setup()
      • DummyCavity.estimate_driver_count()
      • DummyCavity.linear_spectrum()
      • DummyCavity.make_simulation()
      • DummyCavity.meep_to_nm()
      • DummyCavity.nm_to_meep()
      • DummyCavity.optical_setup()
      • DummyCavity.place_molecule()
      • DummyCavity.place_region()
      • DummyCavity.plot()
      • DummyCavity.purcell()
      • DummyCavity.sim_kwargs()
      • DummyCavity.summary()
    • NPoM
      • NPoM.__init__()
      • NPoM.allowed_bounds_nm
      • NPoM.emission_setup()
      • NPoM.estimate_driver_count()
      • NPoM.linear_spectrum()
      • NPoM.make_simulation()
      • NPoM.meep_to_nm()
      • NPoM.nm_to_meep()
      • NPoM.optical_setup()
      • NPoM.place_molecule()
      • NPoM.place_region()
      • NPoM.plot()
      • NPoM.purcell()
      • NPoM.sim_kwargs()
      • NPoM.summary()
    • PlasmonicRod
      • PlasmonicRod.__init__()
      • PlasmonicRod.allowed_bounds_nm
      • PlasmonicRod.emission_setup()
      • PlasmonicRod.estimate_driver_count()
      • PlasmonicRod.linear_spectrum()
      • PlasmonicRod.make_simulation()
      • PlasmonicRod.meep_to_nm()
      • PlasmonicRod.nm_to_meep()
      • PlasmonicRod.optical_setup()
      • PlasmonicRod.place_molecule()
      • PlasmonicRod.place_region()
      • PlasmonicRod.plot()
      • PlasmonicRod.purcell()
      • PlasmonicRod.sim_kwargs()
      • PlasmonicRod.summary()
    • Vacuum
      • Vacuum.__init__()
      • Vacuum.allowed_bounds_nm
      • Vacuum.emission_setup()
      • Vacuum.estimate_driver_count()
      • Vacuum.linear_spectrum()
      • Vacuum.make_simulation()
      • Vacuum.meep_to_nm()
      • Vacuum.nm_to_meep()
      • Vacuum.optical_setup()
      • Vacuum.place_molecule()
      • Vacuum.place_region()
      • Vacuum.plot()
      • Vacuum.purcell()
      • Vacuum.sim_kwargs()
      • Vacuum.summary()
    • Submodules
      • maxwelllink.cavity.bragg module
        • BraggResonator
      • maxwelllink.cavity.dummy_cavity module
        • DummyCavity
      • maxwelllink.cavity.npom module
        • NPoM
      • maxwelllink.cavity.rod module
        • PlasmonicRod
      • maxwelllink.cavity.vacuum module
        • Vacuum
  • maxwelllink.cli package
    • Submodules
      • maxwelllink.cli.mxl module
        • main()
      • maxwelllink.cli.mxl_clean module
        • clean_workspace()
        • mxl_clean_main()
      • maxwelllink.cli.mxl_hpc module
        • ensure_default_hpc_profile()
        • mxl_hpc_main()
        • set_hpc_profile()
      • maxwelllink.cli.mxl_init module
        • initialize_workspace()
        • mxl_init_main()
  • maxwelllink.em_solvers package
    • Submodules
      • maxwelllink.em_solvers.dummy_em module
        • DummyEMSimulation
        • DummyEMUnits
        • MoleculeDummyWrapper
      • maxwelllink.em_solvers.gridmd module
        • GridMDSimulation
      • maxwelllink.em_solvers.laser_driven module
        • LaserDrivenSimulation
        • LaserDrivenUnits
        • MoleculeLaserDrivenWrapper
      • maxwelllink.em_solvers.meep module
        • MeepSimulation
        • MeepUnits
        • MoleculeMeepWrapper
        • meep_units_helper()
        • update_molecules()
        • update_molecules_no_mpi()
        • update_molecules_no_socket()
      • maxwelllink.em_solvers.multimode_cavity module
        • FabryPerotCavity
        • MoleculeMultiModeWrapper
        • MultiModeSimulation
        • MultiModeUnits
      • maxwelllink.em_solvers.single_mode_cavity module
        • DummyThermostat
        • LangevinThermostat
        • MoleculeSingleModeWrapper
        • SingleModeSimulation
        • SingleModeUnits
  • maxwelllink.measurements package
    • DummyMeasurement
      • DummyMeasurement.__init__()
      • DummyMeasurement.postprocess()
      • DummyMeasurement.reference()
      • DummyMeasurement.run()
      • DummyMeasurement.signal_run()
    • MeepCavityMeasurement
      • MeepCavityMeasurement.__init__()
      • MeepCavityMeasurement.decay_check_dt
      • MeepCavityMeasurement.postprocess()
      • MeepCavityMeasurement.reference()
      • MeepCavityMeasurement.run()
      • MeepCavityMeasurement.signal_run()
    • MeepPurcellSpectroscopy
      • MeepPurcellSpectroscopy.__init__()
      • MeepPurcellSpectroscopy.decay_check_dt
      • MeepPurcellSpectroscopy.postprocess()
      • MeepPurcellSpectroscopy.reference()
      • MeepPurcellSpectroscopy.run()
      • MeepPurcellSpectroscopy.signal_run()
    • MeepReflectionSpectroscopy
      • MeepReflectionSpectroscopy.__init__()
      • MeepReflectionSpectroscopy.decay_check_dt
      • MeepReflectionSpectroscopy.postprocess()
      • MeepReflectionSpectroscopy.reference()
      • MeepReflectionSpectroscopy.run()
      • MeepReflectionSpectroscopy.signal_run()
    • MeepScatteringSpectroscopy
      • MeepScatteringSpectroscopy.__init__()
      • MeepScatteringSpectroscopy.decay_check_dt
      • MeepScatteringSpectroscopy.postprocess()
      • MeepScatteringSpectroscopy.reference()
      • MeepScatteringSpectroscopy.run()
      • MeepScatteringSpectroscopy.signal_run()
    • MeepTransmissionSpectroscopy
      • MeepTransmissionSpectroscopy.__init__()
      • MeepTransmissionSpectroscopy.decay_check_dt
      • MeepTransmissionSpectroscopy.postprocess()
      • MeepTransmissionSpectroscopy.reference()
      • MeepTransmissionSpectroscopy.run()
      • MeepTransmissionSpectroscopy.signal_run()
    • Submodules
      • maxwelllink.measurements.dummy_measurement module
        • DummyMeasurement
      • maxwelllink.measurements.meep_linear module
        • MeepCavityMeasurement
        • MeepPurcellSpectroscopy
        • MeepReflectionSpectroscopy
        • MeepScatteringSpectroscopy
        • MeepTransmissionSpectroscopy
  • maxwelllink.molecule package
    • Submodules
      • maxwelllink.molecule.molecule module
        • Molecule
        • Vector3
      • maxwelllink.molecule.molecule_legacy module
        • DummyMolecule
        • SocketMolecule
        • TLSMolecule
        • atomic_to_meep_units_SourceAmp()
        • make_custom_time_src()
        • meep_to_atomic_units_E()
        • reset_module_state()
        • update_molecules()
        • update_molecules_no_mpi()
        • update_molecules_no_socket()
  • maxwelllink.mxl_drivers package
    • Subpackages
      • maxwelllink.mxl_drivers.lammps package
        • Submodules
      • maxwelllink.mxl_drivers.python package
        • Subpackages
        • Submodules
  • maxwelllink.sockets package
    • AggregatedSocketHub
      • AggregatedSocketHub.__init__()
      • AggregatedSocketHub.add_bridge()
      • AggregatedSocketHub.all_bound()
      • AggregatedSocketHub.graceful_shutdown()
      • AggregatedSocketHub.init_remote_bridges()
      • AggregatedSocketHub.register_molecule()
      • AggregatedSocketHub.register_molecule_return_id()
      • AggregatedSocketHub.step_barrier()
      • AggregatedSocketHub.stop()
      • AggregatedSocketHub.wait_until_bound()
    • AggregatedSusceptibilitySocketHub
      • AggregatedSusceptibilitySocketHub.__init__()
      • AggregatedSusceptibilitySocketHub.bridge_command()
      • AggregatedSusceptibilitySocketHub.bridge_info
      • AggregatedSusceptibilitySocketHub.bridge_specs
      • AggregatedSusceptibilitySocketHub.driver_command_template()
      • AggregatedSusceptibilitySocketHub.init_remote_bridges()
      • AggregatedSusceptibilitySocketHub.lorentzian_conversion()
      • AggregatedSusceptibilitySocketHub.rank_stats
      • AggregatedSusceptibilitySocketHub.stop()
      • AggregatedSusceptibilitySocketHub.write_bridge_manifest()
    • LocalSocketHubBridge
      • LocalSocketHubBridge.__init__()
      • LocalSocketHubBridge.local_endpoint
      • LocalSocketHubBridge.run()
      • LocalSocketHubBridge.start()
      • LocalSocketHubBridge.stop()
    • RemoteBridgeSpec
      • RemoteBridgeSpec.__init__()
      • RemoteBridgeSpec.from_dict()
      • RemoteBridgeSpec.group_id
      • RemoteBridgeSpec.idx
      • RemoteBridgeSpec.n_molecules
      • RemoteBridgeSpec.to_dict()
      • RemoteBridgeSpec.unixsocket
    • SocketHub
      • SocketHub.__init__()
      • SocketHub.all_bound()
      • SocketHub.graceful_shutdown()
      • SocketHub.register_molecule()
      • SocketHub.register_molecule_return_id()
      • SocketHub.step_barrier()
      • SocketHub.stop()
      • SocketHub.wait_until_bound()
    • SusceptibilitySocketHub
      • SusceptibilitySocketHub.__init__()
      • SusceptibilitySocketHub.lorentzian_conversion()
      • SusceptibilitySocketHub.rank_stats
      • SusceptibilitySocketHub.stop()
    • am_master()
    • get_available_host_port()
    • mpi_bcast_from_master()
    • run_bridge_node()
    • Submodules
      • maxwelllink.sockets.aggregated module
        • AggregatedBridge
        • AggregatedSocketHub
        • LocalSocketHubBridge
        • RemoteBridgeSpec
        • mxl_bridge_main()
        • run_bridge_node()
      • maxwelllink.sockets.aggregated_susceptibility module
        • AggregatedSusceptibilitySocketHub
      • maxwelllink.sockets.protocol module
      • maxwelllink.sockets.sockets module
        • DummySocketHub
        • SocketHub
        • am_master()
        • get_available_host_port()
        • mpi_bcast_from_master()
      • maxwelllink.sockets.susceptibility module
        • SusceptibilitySocketHub
  • maxwelllink.tools package
    • calc_transverse_components_3d()
    • cosine_drive()
    • gaussian_enveloped_cosine()
    • gaussian_pulse()
    • ir_spectrum()
    • k_parallel_pulse()
    • k_parallel_pulse_with_seed()
    • lr_tddft_spectrum()
    • project_transverse_field_3d()
    • rt_tddft_spectrum()
    • Submodules
      • maxwelllink.tools.harmonic_oscillator_helper module
        • DummyInitializer
        • DummyThermostat
        • LangevinThermostat
        • MaxwellBoltzmannInitializer
      • maxwelllink.tools.ir module
        • auto_correlation_function()
        • fft()
        • ir_spectrum()
        • smooth()
      • maxwelllink.tools.plotting module
        • draw_molecules()
        • draw_optical_planes()
        • plot_cavity()
        • plot_cavity_1d()
        • plot_cavity_2d()
        • polish_axes()
        • use_style()
      • maxwelllink.tools.pulses module
        • cosine_drive()
        • gaussian_enveloped_cosine()
        • gaussian_pulse()
        • k_parallel_pulse()
        • k_parallel_pulse_with_seed()
      • maxwelllink.tools.tddft_spectrum module
        • lr_tddft_spectrum()
        • rt_tddft_spectrum()
      • maxwelllink.tools.transverse_components module
        • calc_transverse_components_3d()
        • calc_transverse_components_cylindrical()
        • project_transverse_field_3d()

Submodules¶

  • maxwelllink.units module
    • unit()
    • wavelength_nm_from_omega()
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