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Advanced parser: integr. spin dens and S-square #118

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merged 2 commits into from
Dec 14, 2020

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@eimrek eimrek commented Nov 6, 2020

Hi! For UKS calculations, this will parse the integrated absolute spin density and S^2 ideal and expectation value. Because the integrated abs spin density and S^2 are printed out after each SCF (and therefore multiple times e.g. in a geometry opt.), I stored them in a list.

@yakutovicha yakutovicha merged commit ef39972 into aiidateam:develop Dec 14, 2020
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