Normalization of CHGCAR data by volume #47
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forklady42
reviewed
Dec 17, 2025
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| if self.rho_type == "chgcar": | ||
| data = data.data["total"] / np.prod(data.data["total"].shape) | ||
| label = label.data["total"] / np.prod(label.data["total"].shape) |
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I see that https://github.com/jkitchin/vasp was archived, but is there another vasp library we could use, so that we're not implementing all of the normalization ourself? Does pymatgen have anything for this?
I ask because while this seems fine, it would be nice to have a standard implementation so that if the chgcar file structure changes or there are other improvements, we don't have to reimplement the density calculation ourselves.
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I couldn’t find this functionality in pymatgen. @Andrew-S-Rosen do you know of any library that automatically handles cell-volume normalization when loading a chgcar file?
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The CHGCAR data was initially normalized by the total grid size to recover the total charge. However, to obtain a physically meaningful charge density, normalization by the cell volume is required instead. This approach is also used in the ChargE3Net model, where volume normalization is handled by VaspChargeDensity.