ProDenCeR
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2024-09-01
2025-11-29
2025-11-29
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2025-11-29
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Buiarelli, Luca
buiar001@umn.edu
buiar001@umn.edu
Abstract
ProDenCeR (Project Densities onto Cubic/tesseral harmonics \& Representations) is a Python library that projects first-principles electron and spin densities onto atomic multipoles and space group representations, enabling quantitative and visual analysis of complex electronic and magnetic states.
Description
The code contains many functions useful for manipulating charge/spin densities obtained from DFT. In the present version, the supported DFT codes are only Abinit and VASP. The tools contained in the code allow for plotting isosurfaces of the densities but also doing calculations with them, such as taking numerical integrals, translating the densities, creating real space grids and more. The two main functionalities that the code was developed to have are: (1) projecting the densities onto the irreducible representations of crystallographic space groups; (2) calculating the atomic electric/magnetic multipoles.
The code was developed in the context of understanding altermagnetism, thus in the "examples" directory one can find several examples of using the code to diagnose the ferroic order of magnetic octupoles and 32-poles in collinear altermagnets.
If you have suggestions, encounter issues, or want to check for updates, feel free to visit the project on GitHub: https://github.com/lucabuia/prodencer
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CC0 1.0 Universal
http://creativecommons.org/publicdomain/zero/1.0/
http://creativecommons.org/publicdomain/zero/1.0/
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NSF CAREER grant DMR-2046020
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Buiarelli, Luca; Jung, Seongjoo; Park, Hyeonseo; Birol, Turan. (2025). ProDenCeR. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/mwmz-ym10.
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Readme.txt
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prodencer-main.zip
Code and examples
(29.54 MB)
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