[CP2K-user] [CP2K:11034] reg. energy contributions

Pavan Kumar Behara pava... at buffalo.edu
Tue Dec 11 13:20:28 UTC 2018

Thanks a lot for the clarification Prof. Hutter.

Best Regards,


in qs_ks_methods.F the call to pw_poisson_solve (PW part of electrostatic
calculates the soft density contribution to the Hartree energy.

This would be E_H[ \tilde n + \tilde n_0].

In the current implementation we work only with one compensation charge,
i.e. the
two charges n_0 and \tilde n_0 are the same. With this the last term in Eq
23 is zero.
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