BUG: Remove MO padding when the requested MO range is larger than the number of available MOs #292
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Codecov Report
@@ Coverage Diff @@
## master #292 +/- ##
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+ Coverage 81.53% 81.54% +0.01%
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Files 42 42
Lines 2258 2265 +7
Branches 377 379 +2
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+ Hits 1841 1847 +6
- Misses 317 318 +1
Partials 100 100
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… number of available MOs
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The returned eigenvalues- & eigenvector-arrays were previously padded with uninitialized values whenever the requested range was larger than the number of available MOs (something which CP2K itself is perfectly fine with). This padding will now be removed in addition to issuing a warning.