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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Option to disable rotation in initial guess #486

Closed msnik1999 closed 3 months ago

msnik1999 commented 3 months ago

Added an input option to disable localization / diagonalization of the orbitals before calculating the initial guess energy.

stigrj commented 3 months ago

Excellent, can you also add a corresponding rotate line in the input schema doc? https://github.com/MRChemSoft/mrchem/blob/37066bab2cc71dfbcf2fba209c5c0cb21fe357b3/doc/users/schema_input.json#L103

I need to double check why the MPI tests are failing :confused:

stigrj commented 3 months ago

I get some random segfaults in "Projecting occupied space" in the response SCF test, but it seems to be an issue also before this PR...