[CP2K-user] [CP2K:19953] NON_LOCAL dispersion in ENERGY_CORRECTION ?

[Jürg Hutter]

Hi

thank you for raising this issue. I have opened a new feature request issue on
github (#3277) and have disabled nl-vdW functionals in EC calculation in the
current cp2k version.
The main problem is the required 2nd derivative of the functionals for
the gradient calculation.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Ralf Frischmann <ralf.p.frischmann at gmail.com>
Sent: Thursday, February 22, 2024 5:57 AM
To: cp2k
Subject: [CP2K:19950] NON_LOCAL dispersion in ENERGY_CORRECTION ?

Dear all,

are there plans already to implement a working NON_LOCAL dispersion correction for the &ENERGY_CORRECTION part?

It appears to me that currently only the PAIR_POTENTIAL type delivers a finite Edisp value in the CP2K output file, although input files with a NON_LOCAL &VDW_POTENTIAL specifications get accepted with no further warning from the code, but do return Edisp = 0.d0 in the EC part of the output.

An inspections of the SUBROUTINE ec_disp(qs_env, ec_env, calculate_forces) in the file energy_corrections.F with a hard-wired call to the function calculate_dispersion_pairpot() further supports that assumption.

Thanks in advance for any clarification on that subject!

Regards,

Ralf





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