quadlib 0.1.0__py3-none-any.whl

quadlib-0.1.0.dist-info/METADATA

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+Metadata-Version: 2.4
+Name: quadlib
+Version: 0.1.0
+Summary: QuaDLib: Quantum Dynamics Library for Research, Development and Education
+Author-email: Oriol Vendrell <oriol.vendrell@uni-heidelberg.de>, Sudip Sasmal <sudipsasmal.chem@gmail.com>
+License-Expression: MIT
+Project-URL: Homepage, https://gitlab.com/tc-heidelberg/quadlib
+Project-URL: Repository, https://gitlab.com/tc-heidelberg/quadlib
+Project-URL: Issues, https://gitlab.com/tc-heidelberg/quadlib/-/issues
+Keywords: quantum dynamics,MCTDH,tensor decomposition,DVR,wavepacket propagation
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Intended Audience :: Education
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy
+Requires-Dist: scipy
+Provides-Extra: plot
+Requires-Dist: matplotlib; extra == "plot"
+Provides-Extra: jupyter
+Requires-Dist: matplotlib; extra == "jupyter"
+Requires-Dist: jupyterlab; extra == "jupyter"
+Requires-Dist: ipykernel; extra == "jupyter"
+Requires-Dist: jupytext; extra == "jupyter"
+Provides-Extra: dev
+Requires-Dist: pytest; extra == "dev"
+Requires-Dist: ruff; extra == "dev"
+Dynamic: license-file
+
+# QuaDLib
+
+Quantum Dynamics Library for Research, Development and Education.
+
+QuaDLib is a pure-Python library for quantum dynamics, built on NumPy
+and SciPy. It serves as a test bed for methods development and as a
+teaching tool; the tree-tensor-network (ML-MCTDH) methods it is meant
+to host are not implemented yet.
+
+## What works
+
+- Primitive bases: sine, exponential and harmonic-oscillator DVRs
+  (`Sindvr`, `Expdvr`, `HOdvr`), boson, spin-1/2, angular momentum and
+  discrete bases (`Boson`, `Spin`, `Jbasis`, `Discrete`).
+- Sum-of-products operators (`SOP`), with their full dense or sparse
+  matrix representation.
+- Numerically exact propagation of a full wavefunction tensor
+  (`WfnExact`, `quadlib.propagation.propagate_exact`), either by
+  integrating the TDSE with the SOP right-hand side (`solver='zvode'`)
+  or with `scipy.sparse.linalg.expm_multiply` on the sparse Hamiltonian
+  matrix (`solver='expm'`). The second is faster and exact to machine
+  precision as long as the sparse matrix fits in memory; operators with
+  dense matrices on several degrees of freedom in one term favour the
+  first.
+- CPD wavefunctions (`WfnCPD`): norm, overlaps, reduced densities,
+  expectation values, and propagation of the coefficient vector with
+  frozen single-particle functions (`propagate_cpd_A`).
+- Bath discretization of spectral densities (`quadlib.tools.bath`),
+  correlation-function spectra and Fourier transforms
+  (`quadlib.tools.spectra`).
+- Reading the autocorrelation function of an existing Heidelberg MCTDH
+  run directory (`Rundirectory`).
+
+## Experimental
+
+`quadlib.experimental` holds unfinished or known-incorrect code and is
+not imported by `quadlib`: the tree data structures (`Node`, `Tree`,
+`Pdof`), placeholders for the MCTDH equations of motion, and the coupled
+CPD equations of motion.
+`quadlib.legacy` keeps older utilities that the library does not use.
+
+## Installation
+
+Python 3.10 or later. NumPy and SciPy are the only required dependencies.
+
+```bash
+pip install quadlib
+```
+
+Extras:
+
+```bash
+pip install "quadlib[plot]"      # matplotlib, for the plotting helpers
+pip install "quadlib[jupyter]"   # JupyterLab and jupytext, for the notebooks
+```
+
+From source:
+
+```bash
+git clone https://gitlab.com/tc-heidelberg/quadlib.git
+cd quadlib
+pip install -e ".[plot,dev]"     # dev adds pytest and ruff
+```
+
+or a specific release without cloning:
+
+```bash
+pip install git+https://gitlab.com/tc-heidelberg/quadlib.git@v0.1.0
+```
+
+## Tests and examples
+
+```bash
+pytest               # fast tests
+pytest -m slow       # long reference tests (about one minute)
+ruff check           # linter
+```
+
+Worked examples are in `docs/notebooks` (jupytext format):
+`spin_boson_example.py` (exact propagation of a spin-boson model),
+`td-cpd_example.md` (CPD wavefunction), and `bath_tests.md` (bath
+discretization).
+
+## Development
+
+Day-to-day development happens in a private repository within the group. This
+repository carries tagged releases, so its history is one commit per release
+rather than a record of development. Bug reports and questions are welcome
+through the issue tracker.
+
+## Authors
+
+- Oriol Vendrell, oriol.vendrell@uni-heidelberg.de,
+  [ORCID 0000-0003-4629-414X](https://orcid.org/0000-0003-4629-414X)
+- Sudip Sasmal, sudipsasmal.chem@gmail.com
+
+MIT License. See `CITATION.cff` for how to cite.

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quadlib-0.1.0.dist-info/WHEEL

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+Generator: setuptools (84.0.0)
+Root-Is-Purelib: true
+Tag: py3-none-any
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quadlib-0.1.0.dist-info/entry_points.txt

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+[console_scripts]
+qlb-offset-oper-dof = quadlib.cli.qlb_offset_oper_dof:main

quadlib-0.1.0.dist-info/licenses/LICENSE

@@ -0,0 +1,19 @@
+Copyright (C) 2018-2026 The Theoretical Chemistry Group, Heidelberg University
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

quadlib-0.1.0.dist-info/top_level.txt

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+quadlib