use of K and KPRIME in getghc

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jzwanzig
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use of K and KPRIME in getghc

Post by jzwanzig » Wed Dec 06, 2017 3:23 pm

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
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

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