Closed msnik1999 closed 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:
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...
Added an input option to disable localization / diagonalization of the orbitals before calculating the initial guess energy.