Hi,
I notice that in getghc, m_hamiltonian, etc there is now code for application of H between different K points (K_H_K, KPRIME_H_K, etc). I'm not quite clear how and where this is being used in the code. Is it part of Hartree-Fock (the Fock operator)? Is it coded also for PAW? (doesn't seem to be).
thanks,
Joe
use of K and KPRIME in getghc
use of K and KPRIME in getghc
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com