Fix bug in ScfSolver for ROHF stability check#433
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Pull request overview
Updates SCF solver logic so the ROHF (restricted open-shell) path uses the same initial-guess validation previously applied only to UHF, addressing a stability-check bug in ROHF runs.
Changes:
- Adds an
is_restricted_open_shellflag forSCFOrbitalType::RestrictedOpenShell - Expands the “unrestricted” conditional block to also execute for ROHF
- Ensures restricted initial guesses trigger the same warning when an unrestricted-like orbital treatment is requested
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@MarcoEckhoff can you confirm this fixes things on your end? |
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Here is the log file from the submitted python script before modification: |
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Pull request overview
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