[CP2K-user] [CP2K:19284] Deallocate memory used by Hamiltonian-related subroutines

[Cindy Pham]

Hi CP2K forum,

I am running a lengthy SCF calculation (over 10k iterations) and noticed a
gradual increase in the allocated memory (I used TRACE keyword to print
current allocated memory). It appears that the step-by-step increase in
memory allocation happens when the Kohn-Sham Hamiltonian is re-calculated,
specifically within the qs_ks_did_change function (in qs_ks_types.F).

The SCF routine is my own code that relies on the CP2K built-in Hamiltonian
subroutines. It functions properly, but its only problem is the ever
increasing memory consumption.

Since I do not need to keep previous Hamiltonians (for any kind of DIIS
extrapolation), is there any way to deallocate all memory used by the
Hamiltonian-related subroutines (at least once in a while, say, after 1000
SCF iterations)?

Alternatively, are there any input keywords that can ensure that the
Hamiltonian structures are reset once in a while?

Thank you in advance for your time and your suggestions.

Best regards,
Cindy Pham.

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