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Fix bug part of issue #4353#4364

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mkrack merged 3 commits intocp2k:masterfrom
mkrack:master
Aug 14, 2025
Merged

Fix bug part of issue #4353#4364
mkrack merged 3 commits intocp2k:masterfrom
mkrack:master

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@mkrack mkrack commented Aug 13, 2025

When using OT, the occcupied orbital eigenvalues are now

  • written after SCF convergence to the CP2K output file if requested
  • dumped to the binary wavefunction restart file and are printed upon restart if requested
  • printed to the MOLDEN output file
  • not printed during the OT SCF cycle (only the final orbitals after convergence are printed for the given index range)

mkrack added 3 commits August 13, 2025 17:32
When using OT, the occcupied orbital eigenvalues are now
- written after SCF convergence to the CP2K output file if requested
- dumped to the binary wavefunction restart file and are printed upon restart if requested
- printed to the MOLDEN output file
- not printed during the OT SCF cycle (only the final orbitals after convergence are printed for the given index range)
@mkrack mkrack merged commit f74290c into cp2k:master Aug 14, 2025
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