[CP2K-user] [CP2K:19950] NON_LOCAL dispersion in ENERGY_CORRECTION ?

[Ralf Frischmann]

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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