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add embd term to scc energy #892

Merged
merged 1 commit into from
Oct 31, 2023
Merged

add embd term to scc energy #892

merged 1 commit into from
Oct 31, 2023

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Albkat
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@Albkat Albkat commented Oct 30, 2023

add embd the scc_results%e_elec term, so the total energy can be calculated as the sum of the printed terms.

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
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codecov bot commented Oct 30, 2023

We're currently processing your upload. This comment will be updated when the results are available.

@awvwgk awvwgk merged commit 98043ed into grimme-lab:main Oct 31, 2023
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@Albkat Albkat deleted the embd branch November 28, 2023 13:45
gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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3 participants