Erkale utilities #109
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Erkale utilities #109
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updating erkale branch
… the utilities folder
Added tests for Erkale localization, reading fchk files (for issue #103) and the WF-in-DFT method I implemented in my PhD thesis.
…lues. Fixed two inconsistent test
…etween different computers. Increasing the iteration threshold on tests. Will check out
jacharrym
approved these changes
Dec 16, 2024
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Added embedding calculations to the repository, by adding Erkale to utilities. Added various tests.