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Indexing in constrain file #76

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andre-cloud opened this issue Mar 21, 2022 · 1 comment
Open

Indexing in constrain file #76

andre-cloud opened this issue Mar 21, 2022 · 1 comment
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xtb Related to the extended tight binding program package

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@andre-cloud
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Hello,
I need to run crest research with the constrain file and after a long try and error, I found that the indexing of the atoms starts at 1. Shall I suggest adding this information in the docs?

thanks so much

@awvwgk awvwgk added the xtb Related to the extended tight binding program package label Mar 21, 2022
@awvwgk
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awvwgk commented Mar 21, 2022

Indeed atomic indexing starts at 1, this seems to be the natural choice as followed by several scientific programming languages (Fortran, Matlab, R, ...). I recently added a check to catch out-of-bound indexing in xtb (see grimme-lab/xtb#602) as well.

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Labels
xtb Related to the extended tight binding program package
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