[CP2K-user] [CP2K:21951] Crash for TDDFT with RKS_TRIPLETS and ADMM

[T deJ]

Dear CP2K developers,

Recently we have run into an bug where the TDDFPT subroutine crashes for
RKS_TRIPLETS: to calculate triplet excited states from a closed shell
singlet ground state. This occurs when you run hybrid functionals with ADMM.
The error occurs in the application of the second functional derivative
(see attached error file). It looks like the code thinks that the system is
unrestricted (LSD), as the alpha and beta rho are allocated.

It's likely a relatively recent bug, as we have done these type of
calculations before.

Best regards,
Tjeerd de Jong

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