spin used for overlap matrix. Orthogonalization bug fix #233
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Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## master #233 +/- ##
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- Coverage 65.85% 65.65% -0.20%
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Files 185 185
Lines 10206 10237 +31
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Hits 6721 6721
- Misses 3485 3516 +31 ☔ View full report in Codecov by Sentry. |
stigrj
approved these changes
Feb 13, 2024
|
Wow, thanks 1 minute to merge my PR :) |
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Small changes to make it pass the mrchem tests.
In previous version the overlap matrix did not take into account spin, now it does