kdotpy 1.0.0rc3__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- kdotpy-1.0.0rc3/CITATION.md +82 -0
- kdotpy-1.0.0rc3/CONTRIBUTING.md +78 -0
- kdotpy-1.0.0rc3/LICENSE +675 -0
- kdotpy-1.0.0rc3/LICENSE.additional +22 -0
- kdotpy-1.0.0rc3/PKG-INFO +199 -0
- kdotpy-1.0.0rc3/README.md +172 -0
- kdotpy-1.0.0rc3/changelog.txt +1397 -0
- kdotpy-1.0.0rc3/pyproject.toml +62 -0
- kdotpy-1.0.0rc3/requirements.txt +4 -0
- kdotpy-1.0.0rc3/src/kdotpy/__init__.py +45 -0
- kdotpy-1.0.0rc3/src/kdotpy/__main__.py +43 -0
- kdotpy-1.0.0rc3/src/kdotpy/bandalign/__init__.py +42 -0
- kdotpy-1.0.0rc3/src/kdotpy/bandalign/adiabatic.py +238 -0
- kdotpy-1.0.0rc3/src/kdotpy/bandalign/bandalign.py +310 -0
- kdotpy-1.0.0rc3/src/kdotpy/bandalign/base.py +845 -0
- kdotpy-1.0.0rc3/src/kdotpy/bandalign/csvi.py +255 -0
- kdotpy-1.0.0rc3/src/kdotpy/bandtools.py +666 -0
- kdotpy-1.0.0rc3/src/kdotpy/batchtools.py +429 -0
- kdotpy-1.0.0rc3/src/kdotpy/berry.py +446 -0
- kdotpy-1.0.0rc3/src/kdotpy/bhz.py +734 -0
- kdotpy-1.0.0rc3/src/kdotpy/bhzprint.py +873 -0
- kdotpy-1.0.0rc3/src/kdotpy/cmdargs/__init__.py +47 -0
- kdotpy-1.0.0rc3/src/kdotpy/cmdargs/cmdargs.py +2184 -0
- kdotpy-1.0.0rc3/src/kdotpy/cmdargs/range.py +206 -0
- kdotpy-1.0.0rc3/src/kdotpy/cmdargs/tools.py +395 -0
- kdotpy-1.0.0rc3/src/kdotpy/cnp.py +418 -0
- kdotpy-1.0.0rc3/src/kdotpy/config.py +787 -0
- kdotpy-1.0.0rc3/src/kdotpy/density/__init__.py +56 -0
- kdotpy-1.0.0rc3/src/kdotpy/density/base.py +715 -0
- kdotpy-1.0.0rc3/src/kdotpy/density/broadening.py +873 -0
- kdotpy-1.0.0rc3/src/kdotpy/density/density.py +392 -0
- kdotpy-1.0.0rc3/src/kdotpy/density/densitydata.py +822 -0
- kdotpy-1.0.0rc3/src/kdotpy/density/densityscale.py +187 -0
- kdotpy-1.0.0rc3/src/kdotpy/density/densityz.py +373 -0
- kdotpy-1.0.0rc3/src/kdotpy/density/elements.py +463 -0
- kdotpy-1.0.0rc3/src/kdotpy/density/intobs.py +159 -0
- kdotpy-1.0.0rc3/src/kdotpy/diagonalization/__init__.py +41 -0
- kdotpy-1.0.0rc3/src/kdotpy/diagonalization/diagdata.py +2870 -0
- kdotpy-1.0.0rc3/src/kdotpy/diagonalization/diagonalization.py +1150 -0
- kdotpy-1.0.0rc3/src/kdotpy/diagonalization/diagsolver.py +783 -0
- kdotpy-1.0.0rc3/src/kdotpy/diagonalization/feastsolver.py +193 -0
- kdotpy-1.0.0rc3/src/kdotpy/diagonalization/lldiagonalization.py +235 -0
- kdotpy-1.0.0rc3/src/kdotpy/diagonalization/stitch.py +144 -0
- kdotpy-1.0.0rc3/src/kdotpy/doc.py +104 -0
- kdotpy-1.0.0rc3/src/kdotpy/docs/helpfile.txt +2321 -0
- kdotpy-1.0.0rc3/src/kdotpy/erange.py +166 -0
- kdotpy-1.0.0rc3/src/kdotpy/errorhandling.py +78 -0
- kdotpy-1.0.0rc3/src/kdotpy/etransform.py +210 -0
- kdotpy-1.0.0rc3/src/kdotpy/extrema.py +1600 -0
- kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/__init__.py +55 -0
- kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/blocks.py +2035 -0
- kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/full.py +222 -0
- kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/hamiltonian.py +806 -0
- kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/parity.py +200 -0
- kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/tools.py +103 -0
- kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/transform.py +659 -0
- kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/transformable.py +133 -0
- kdotpy-1.0.0rc3/src/kdotpy/hdf5o.py +102 -0
- kdotpy-1.0.0rc3/src/kdotpy/integrate.py +135 -0
- kdotpy-1.0.0rc3/src/kdotpy/intervaltools.py +118 -0
- kdotpy-1.0.0rc3/src/kdotpy/kdotpy-1d.py +268 -0
- kdotpy-1.0.0rc3/src/kdotpy/kdotpy-2d.py +373 -0
- kdotpy-1.0.0rc3/src/kdotpy/kdotpy-batch.py +85 -0
- kdotpy-1.0.0rc3/src/kdotpy/kdotpy-bulk-ll.py +211 -0
- kdotpy-1.0.0rc3/src/kdotpy/kdotpy-bulk.py +217 -0
- kdotpy-1.0.0rc3/src/kdotpy/kdotpy-compare.py +324 -0
- kdotpy-1.0.0rc3/src/kdotpy/kdotpy-config.py +127 -0
- kdotpy-1.0.0rc3/src/kdotpy/kdotpy-ll.py +406 -0
- kdotpy-1.0.0rc3/src/kdotpy/kdotpy-merge.py +279 -0
- kdotpy-1.0.0rc3/src/kdotpy/kdotpy-test.py +410 -0
- kdotpy-1.0.0rc3/src/kdotpy/latticetrans.py +340 -0
- kdotpy-1.0.0rc3/src/kdotpy/layerstack.py +589 -0
- kdotpy-1.0.0rc3/src/kdotpy/lltools.py +153 -0
- kdotpy-1.0.0rc3/src/kdotpy/main.py +105 -0
- kdotpy-1.0.0rc3/src/kdotpy/materials/__init__.py +43 -0
- kdotpy-1.0.0rc3/src/kdotpy/materials/base.py +440 -0
- kdotpy-1.0.0rc3/src/kdotpy/materials/default +176 -0
- kdotpy-1.0.0rc3/src/kdotpy/materials/initial.py +90 -0
- kdotpy-1.0.0rc3/src/kdotpy/materials/materials.py +1086 -0
- kdotpy-1.0.0rc3/src/kdotpy/models.py +708 -0
- kdotpy-1.0.0rc3/src/kdotpy/momentum.py +3148 -0
- kdotpy-1.0.0rc3/src/kdotpy/observables.py +1615 -0
- kdotpy-1.0.0rc3/src/kdotpy/parallel.py +586 -0
- kdotpy-1.0.0rc3/src/kdotpy/physconst.py +70 -0
- kdotpy-1.0.0rc3/src/kdotpy/physparams.py +724 -0
- kdotpy-1.0.0rc3/src/kdotpy/phystext.py +319 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/__init__.py +63 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/auxil.py +588 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/colormaps.py +105 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/colortools.py +886 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/disp.py +934 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/dos.py +1256 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/kdotpy.mplstyle +14 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/tools.py +1185 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/toolslegend.py +478 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/toolstext.py +637 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/toolsticks.py +265 -0
- kdotpy-1.0.0rc3/src/kdotpy/ploto/wf.py +1246 -0
- kdotpy-1.0.0rc3/src/kdotpy/postprocess.py +1567 -0
- kdotpy-1.0.0rc3/src/kdotpy/potential.py +1057 -0
- kdotpy-1.0.0rc3/src/kdotpy/potentialbc.py +317 -0
- kdotpy-1.0.0rc3/src/kdotpy/resumetools.py +95 -0
- kdotpy-1.0.0rc3/src/kdotpy/selfcon.py +1676 -0
- kdotpy-1.0.0rc3/src/kdotpy/spinmat.py +167 -0
- kdotpy-1.0.0rc3/src/kdotpy/strain.py +176 -0
- kdotpy-1.0.0rc3/src/kdotpy/symbolic.py +1506 -0
- kdotpy-1.0.0rc3/src/kdotpy/symmetry.py +280 -0
- kdotpy-1.0.0rc3/src/kdotpy/tableo/__init__.py +61 -0
- kdotpy-1.0.0rc3/src/kdotpy/tableo/auxil.py +419 -0
- kdotpy-1.0.0rc3/src/kdotpy/tableo/disp.py +645 -0
- kdotpy-1.0.0rc3/src/kdotpy/tableo/dos.py +345 -0
- kdotpy-1.0.0rc3/src/kdotpy/tableo/postwrite.py +252 -0
- kdotpy-1.0.0rc3/src/kdotpy/tableo/read.py +218 -0
- kdotpy-1.0.0rc3/src/kdotpy/tableo/simple.py +146 -0
- kdotpy-1.0.0rc3/src/kdotpy/tableo/tools.py +347 -0
- kdotpy-1.0.0rc3/src/kdotpy/tableo/wf.py +514 -0
- kdotpy-1.0.0rc3/src/kdotpy/tableo/write.py +322 -0
- kdotpy-1.0.0rc3/src/kdotpy/tasks.py +303 -0
- kdotpy-1.0.0rc3/src/kdotpy/testselfcon.py +145 -0
- kdotpy-1.0.0rc3/src/kdotpy/transitions.py +977 -0
- kdotpy-1.0.0rc3/src/kdotpy/types.py +410 -0
- kdotpy-1.0.0rc3/src/kdotpy/version.py +61 -0
- kdotpy-1.0.0rc3/src/kdotpy/wf.py +271 -0
- kdotpy-1.0.0rc3/src/kdotpy/xmlio/__init__.py +45 -0
- kdotpy-1.0.0rc3/src/kdotpy/xmlio/read.py +710 -0
- kdotpy-1.0.0rc3/src/kdotpy/xmlio/tools.py +253 -0
- kdotpy-1.0.0rc3/src/kdotpy/xmlio/write.py +837 -0
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Citation Policy
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===============
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If you use kdotpy, and you benefit from this program, we expect that you cite
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our work in accordance with the rules of good scientific practice.
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> **NOTE**: The article that accompanies the code is currently being prepared. It
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may change status from "in preparation" to "preprint" and to a full-fledged
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journal publication in the near future. Please take note that the preferred way
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of citing kdotpy will change accordingly.
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Detailed instructions
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---------------------
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- In works in text form, cite the kdotpy project by putting the following
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citation in your reference list:
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> W. Beugeling, F. Bayer, C. Berger, J. Böttcher, L. Bovkun, C. Fuchs,
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"kdotpy: k·p theory on a lattice for simulating semiconductor band structures",
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arXiv: 2407.xxxxx (2024).
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publisher. The author list may be abbreviated as
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> W. Beugeling et al. (The kdotpy collaboration)
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results have been obtained using kdotpy. In the text, place citation
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references in the appropriate places. For figures, it is recommended to add
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citation references to the figure captions.
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'kdotpy', and the publication year. For graphics involving content generated
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appendix, supplemental document, methods section, or similar. For submission
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reproducing the results. Submitting (some of) the CSV output files in
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BibTeX entry
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```
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@unpublished{kdotpy2024preprint,
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title = {kdotpy: \ensuremath{\mathbf{k}\cdot\mathbf{p}} theory on a lattice for simulating semiconductor band structures},
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author = {Wouter Beugeling and Florian Bayer and Christian Berger and Jan B{\"o}ttcher and Leonid Bovkun and Christopher Fuchs and Maximilian Hofer and Saquib Shamim and Moritz Siebert and Li-Xian Wang and Ewelina M. Hankiewicz and Tobias Kie{\ss}ling and Hartmut Buhmann and Laurens W. Molenkamp},
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Guidelines for contributors
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===========================
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Contributors
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times. In the context of social interaction, it is expected that the guidelines
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spelled out by the [Berlin Code of Conduct](https://berlincodeofconduct.org) are
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followed. Contributors must also act in line with the generally accepted ideas
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of good scientific practice.
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- The license terms and conditions of kdotpy
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- License and/or copyright terms of other works
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- The terms and conditions for using the IT infrastructure of the University of
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Würzburg, whenever this infrastructure is used
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If you detect or suspect a violation of any of the above rules, please report
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to the Developer Team as soon as possible. The Developer Team shall handle such
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reports confidentially.
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Developer Team
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==============
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and let us known how you plan to contribute. When you apply to be a member of
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the Developer Team, your application shall be evaluated by the existing team.
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have. All members of the development team are expected to act in a cooperative
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frequent discussions among the developers is essential.
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Code contributions: AI tools and copyright
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transparency of the source of the generated content goes against the principles
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of good science as well as those of open source software.
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for the code you contribute and you certify that it does not infringe on others'
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intellectual property rights (copyright). The use of AI tools to generate code
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for kdotpy is generally not acceptable. If you use significant code fragments or
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Contact
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=======
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e-mail: kdotpy@uni-wuerzburg.de
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website: https://kdotpy.physik.uni-wuerzburg.de
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Git repository: https://git.physik.uni-wuerzburg.de/kdotpy/kdotpy
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