Option to disable rotation in initial guess #486
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…nitial guess energy
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Excellent, can you also add a corresponding mrchem/doc/users/schema_input.json Line 103 in 37066ba I need to double check why the MPI tests are failing 😕 |
stigrj
approved these changes
May 15, 2024
stigrj
approved these changes
May 29, 2024
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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... |
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Added an input option to disable localization / diagonalization of the orbitals before calculating the initial guess energy.