... | ... | @@ -15,4 +15,27 @@ Describe CI pipeline, where to find the stuff and how tests are organized |
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## Zenodo releases
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Zenodo releases |
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Code releases are published on Zenodo providing a citable entry: [doi: 10.5281/zenodo.7284738](https://10.5281/zenodo.7284738).
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Its
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## Where do I find?
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Here is a loose collection of JuKKR features and where they are actually implemented. This list is not comprehensive but indicates a possible starting point for future development.
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### Overview of source code
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JuKKR collects a number of programs that share common source code (e.g., the Chebychev radial solver for the single site part). The following list gives an overview of the source code structure
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- [`source/common/`](https://iffgit.fz-juelich.de/kkr/jukkr/-/tree/master/source/common): common code shared over multiple programs
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- [`source/voronoi/`](https://iffgit.fz-juelich.de/kkr/jukkr/-/tree/master/source/voronoi): Voronoi code for structure setup and shape function generation (base code for KKRhost)
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- [`source/KKRhost/`](https://iffgit.fz-juelich.de/kkr/jukkr/-/tree/master/source/KKRhost): host code for 2D and 3D periodic crystals (base code for KKRimp, KKRsusc, PKKprime)
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- [`source/KKRimp/`](https://iffgit.fz-juelich.de/kkr/jukkr/-/tree/master/source/KKRimp): impurity embedding code into a periodic crystal (base code for KKRsusc)
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- [`source/KKRsusc/`](https://iffgit.fz-juelich.de/kkr/jukkr/-/tree/master/source/KKRsusc): susceptibility code (TD-DFT)
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- [`source/KKRnano/`](https://iffgit.fz-juelich.de/kkr/jukkr/-/tree/master/source/KKRnano): linear scaling code for extremely large unit cells
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- [`source/PKKprime/`](https://iffgit.fz-juelich.de/kkr/jukkr/-/tree/master/source/PKKprime): Fermi surface and Boltzmann transport code
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### CPA
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Useful information on the CPA algorithm and its implementation in JuKKR including reference points (names of source files found in `source/KKRhost`) to the JuKKR specific implementation are summarized in [these notes By Manuel dos Santos Dias.](uploads/d03af6032027c9d729809b6aa5a1992f/Short_notes_on_CPA_in_KKR-2.pdf) |
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