PyQED
PyQED is open-source research software for light–matter interactions, quantum dynamics, spectroscopy, open quantum systems, and electronic-structure workflows. The project combines reusable Python APIs with executable research examples and validation paths.
Project website: https://pyqed.org/
Documentation: https://docs.pyqed.org/
Issue tracker: https://github.com/binggu56/pyqed/issues
Project status
PyQED is active research software. Interfaces and numerical workflows have different maturity levels, and some are experimental. Consult the capability status before selecting a method for production work. A passing example or benchmark is evidence for the documented case, not a guarantee for every model or parameter regime.
Installation
Install a published release from PyPI:
python -m pip install pyqedFor the current bg development branch:
git clone --branch bg https://github.com/binggu56/pyqed.git
cd pyqed
python -m pip install -e .Published releases provide platform wheels containing the production qchem accelerators. Source installs build the same required accelerators by default and therefore need a supported C/C++ toolchain. Verify an installation with:
python -m pyqed.qchem.check_installThe slow pure-Python integral implementation is an explicit reference/debug mode; see the installation guide for its source-build and runtime settings.
Use documentation from the same release or commit as the installed code. See the installation guide for verification and optional-dependency guidance.
Five-minute calculation
This native, small-basis RHF calculation does not require PySCF:
from pyqed.qchem import Molecule
mol = Molecule(
atom="H 0 0 0; H 0 0 0.74",
unit="angstrom",
basis="sto-3g",
)
mol.build(eri="auto")
mf = mol.RHF().run()
print("converged:", mf.converged)
print("RHF energy:", mf.e_tot)Continue with the quickstart and the examples gallery.
Lattice-gauge pilot
pyqed.lgt contains a one-dimensional Schwinger-model pilot with compact quantum links and Wilson-line-dressed Fourier-DVR hopping. The alternating matter/link MPS represents every local Gauss law as a component of one additive vector quantum number, so the symmetric DMRG calculation needs no finite penalty. Reproduce the ED/MPS comparison and scaling figures with:
PYTHONPATH=. python examples/lgt/alternating_wilson_dvr_mps.pyThe channel-targeted real-time calculation extracts M_V and M_S without a multiroot state-averaged sweep:
PYTHONPATH=. python examples/lgt/channel_targeted_mv_ms_mps.pyThe Gauss-resolved MPO is rounded sector by sector before DMRG/TDVP, avoiding the redundant sum-of-products bond without mixing gauge sectors. For the larger N=7 physical-ED flux-convergence reference, run:
PYTHONPATH=. python examples/lgt/dynamical_schwinger_dvr.py --npts 7Development
Run focused tests from the repository root:
PYTHONPATH=. python -m pytest tests/test_rhf.py -qBuild the documentation with warnings treated as errors:
python -m pip install -r docs/requirements.txt
python -m sphinx -W --keep-going -b html docs/source /tmp/pyqed-docsRead CONTRIBUTING.md before proposing changes. Scientific changes should include a focused test or reproducible benchmark and document units, conventions, dependencies, and references.
Citing PyQED
Use the metadata in CITATION.cff and record the exact PyQED release or Git commit used. No project DOI is asserted until one appears in an archived release. See the citation guide for a reproducibility checklist.
License
PyQED is distributed under the MIT License. See LICENSE.
1 maintainer
Metadata
1 maintainer
Release files for pyqed 0.3.0
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Total release size: 589.5 MB
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