Comments (2)
lauri-codes
commented on May 28, 2024
Hi @bartolsthoorn,
This assertion is actually obsolete. Thanks for pointing it out. There is no single hard limit for nmax as it depends on rcut as well, see issue #19. This check has been now changed in the master branch. You can try it out by installing directly from source git with the instructions found here. This change will also be added to the next release, but I'm not sure when it's going to be out.
The code has now been changed so that instead of checking a hardcoded limit, the code will try to do the orthonormalization with the current rcut and nmax, and raise an error if the orthonormalization is numerically unstable.
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bartolsthoorn
commented on May 28, 2024
OK thank you!
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Related Issues (20)
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