maxwelllink.em_solvers.laser_driven module

Laser driven dynamics for MaxwellLink.

This module defines a lightweight laser driven simulator that applies a user defined driven pulse to excited the molecules. The simulation runs entirely in atomic units and can operate with both socket-connected and embedded (non-socket) molecular drivers.

class maxwelllink.em_solvers.laser_driven.LaserDrivenSimulation

Bases: DummyEMSimulation

Laser driven dynamics of the MaxwellLink molecules.

This class employes a user-defined electric field:

\[E(t) = f(t)\]

applied on x, y, z, or any combinations of the molecular dipole vector

All quantities are in atomic units.

__init__(dt_au, molecules=None, drive=None, coupling_axis='xyz', hub=None, record_history=True)

Parameters:

• dt_au (float) – Simulation time step in atomic units.

• molecules (iterable of Molecule, optional) – Molecules coupled to the cavity.

• drive (float or callable, optional) – Constant drive term or function drive(t_au).

• coupling_axis (str, default: "xyz") – Component(s) of the molecular dipole used for coupling.

• hub (maxwelllink.sockets.SocketHub, optional) – Socket hub shared by all socket-mode molecules.

• record_history (bool, default: True) – Record time, field, velocity, drive, and molecular response histories.

run(until=None, steps=None)

Run the simulation for a specified duration or number of steps.

Parameters:

• until (float, optional) – Total simulation time (a.u.). steps must be None.

• steps (int, optional) – Number of steps to execute. until must be None.

step()

Advance the simulation by one time step.

class maxwelllink.em_solvers.laser_driven.LaserDrivenUnits

Bases: DummyEMUnits

EM units for laser driven simulations (1:1 to atomic units).

__init__()

efield_em_to_au(Emu_vec3)

Convert the electric field vector from EM units to atomic units (a.u.).

Parameters:

Emu_vec3 (array-like of float, shape (3,)) – Electric field vector in EM units.

Returns:

Electric field vector in atomic units.

Return type:

numpy.ndarray of float, shape (3,)

source_amp_au_to_em(amp_au_vec3)

Convert a source amplitude vector from atomic units (a.u.) to EM units.

Parameters:

amp_au_vec3 (array-like of float, shape (3,)) – Source amplitude vector in atomic units.

Returns:

Source amplitude vector in EM units.

Return type:

numpy.ndarray of float, shape (3,)

time_em_to_au(time_em)

Convert time from EM units to atomic units.

Parameters:

time_em (float) – Time in EM units.

Returns:

Time in atomic units.

Return type:

float

units_helper()

Return a human-readable description of these EM units.

Returns:

Description of the dummy EM unit system (1:1 conversion).

Return type:

str

class maxwelllink.em_solvers.laser_driven.MoleculeLaserDrivenWrapper

Bases: MoleculeDummyWrapper

Wrapper that adapts a Molecule to LaserDrivenSimulation, handling units, sources, and IO.

__init__(molecule, dt_au)

Initialize the Laser Driven molecule wrapper.

Parameters:

• molecule (Molecule) – The molecule to wrap.

• dt_au (float) – Time step in atomic units.

append_additional_data(time_au)

Store additional molecular data supplied by non-socket drivers.

Parameters:

time_au (float) – Current simulation time in atomic units.

calc_amp_vector()

Compute and return the current source amplitude vector from the molecule.

Returns:

Source amplitudes in atomic units.

Return type:

numpy.ndarray of float, shape (3,)

initialize_driver(assigned_id)

Initialize the wrapped molecule’s driver (non-socket mode).

Notes

Uses the molecule’s cached dt_au but changes its molecule_id from assigned_id.

Parameters:

assigned_id (int)

propagate(efield_vec3)

Propagate the wrapped molecule for one EM step.

Parameters:

efield_vec3 (array-like of float, shape (3,)) – Effective electric field vector in atomic units.