[CP2K-user] [CP2K:17343] is the Coulomb interaction removed from the real space part of pseudopotential?

Andy ang.dionysos.gao at gmail.com
Thu Jul 21 08:05:13 UTC 2022

 The local part of the GTH pseudopotential contains the long-ranged portion 
of Coulomb interaction from the ions.  But in the *build_kohn_sham_matrix* 
subroutine,  the Coulomb interaction from the ions are handled together 
with the Coulomb interaction from the electrons when solving the poisson 
equation to get the hartree potential. Does this mean that the Coulomb 
interaction is removed from the *vppl_rspace *variable, which is the real 
space part of the local pseudo potential from ions?

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