Adding propagator and hamiltonian_simulation docs#551
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Pull request overview
This PR adds end-user documentation for the time-dependent evolution pipeline by introducing dedicated pages for the Propagator and HamiltonianSimulation algorithms, and by expanding the Magnus propagator’s in-code docstrings to better explain the underlying formulas and current implementation limitations.
Changes:
- Expanded
MagnusPropagatormodule/class docstrings with Magnus-expansion background, implementation status, and usage notes. - Added new Sphinx docs pages for
PropagatorandHamiltonianSimulationwith workflow-oriented guidance and settings tables. - Wired the new docs into the algorithms documentation index.
Reviewed changes
Copilot reviewed 4 out of 4 changed files in this pull request and generated 7 comments.
| File | Description |
|---|---|
| python/src/qdk_chemistry/algorithms/propagator/magnus_propagator.py | Adds richer theory/usage docstrings and clarifies current supported scope (order-1, driven container). |
| docs/source/user/comprehensive/algorithms/propagator.rst | New user guide for propagators, including workflow context and Magnus (“magnus”) implementation details. |
| docs/source/user/comprehensive/algorithms/index.rst | Adds propagator and hamiltonian_simulation to the algorithms docs index/toctree and summary table. |
| docs/source/user/comprehensive/algorithms/hamiltonian_simulation.rst | New user guide for Hamiltonian simulation, focused on the Euler integrator pipeline and settings. |
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| Accuracy | ||
| -------- | ||
| The order-1 propagator gives :math:`O(\Delta t^2)` accuracy. |
| :math:`H_\text{eff} = \Omega_1 / \delta t` (the time-averaged exponent | ||
| divided by :math:`\delta t = t_2 - t_1`) so that a time-stepping | ||
| integrator that multiplies by :math:`\delta t` recovers the full | ||
| exponent :math:`\Omega_1`. This gives :math:`O(\Delta t^2)` accuracy. |
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| Only the leading-order term is computed; this gives | ||
| :math:`O(\delta t^2)` accuracy. |
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| from qdk_chemistry.data import AlgorithmRef | ||
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| euler.settings().set("propagator", AlgorithmRef("propagator", "magnus")) |
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| where the drive integral is evaluated by numerical quadrature (``scipy.integrate.quad``). | ||
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| This is the leading-order term of the Magnus expansion. This approximation gives :math:`O(\delta t^2)` accuracy. |
| - TimeDependentQubitHamiltonian → QubitHamiltonian | ||
| * - :doc:`HamiltonianSimulation <hamiltonian_simulation>` | ||
| - Time-dependent Hamiltonian simulation | ||
| - TimeDependentQubitHamiltonian + Observables → Energy |
| - Total evolution time :math:`T`. Default: ``1.0``. | ||
| * - ``dt`` | ||
| - float | ||
| - Time step size. Must be positive and not exceed ``total_time``. Default: ``0.0`` (must be set by user). |
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