MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Fix mpi error on SAD_GTO guess, closes #452 #454

Closed stigrj closed 1 year ago

stigrj commented 1 year ago

@gitpeterwind , not exactly sure why the rank should be set incrementally by the number of orbitals rather than the number of MPI ranks, but this is the way it's done in the core::project_ao equivalent, and it seems to work :shrug:

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 100.00% and no project coverage change.

Comparison is base (9a08907) 69.53% compared to head (81c4602) 69.53%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #454 +/- ## ======================================= Coverage 69.53% 69.53% ======================================= Files 175 175 Lines 14852 14853 +1 ======================================= + Hits 10327 10328 +1 Misses 4525 4525 ``` | [Impacted Files](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/454?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft) | Coverage Δ | | |---|---|---| | [src/initial\_guess/gto.cpp](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/454?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL2luaXRpYWxfZ3Vlc3MvZ3RvLmNwcA==) | `100.00% <100.00%> (ø)` | |

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