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GitHub / XiaoJiang-Phy / RecenterPolaronXSF

Python tool to recenter polaron real-space distributions (wavefunctions/densities) in XSF files, particularly those generated from ab initio calculations using EPW. Fixes periodic boundary condition (PBC) wrapping artifacts for visualization by applying a circular shift (NumPy) to the DATAGRID_3D block.

JSON API: http://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/XiaoJiang-Phy%2FRecenterPolaronXSF
PURL: pkg:github/XiaoJiang-Phy/RecenterPolaronXSF

étoiles: 1
forks: 0
issues ouvertes: 0

licence: mit
langage: Python
taille: 10,5 Mo
dépendances analysées: En attente

date de création: il y a 4 mois
date de mise à jour: il y a 4 mois
enregistré: il y a 4 mois
dernière synchronisation: il y a 4 mois

Sujets: polaron, wannier-functions, xsf

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