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Parallelization for spin polarization constant electric fiel
Posted: Thu Apr 24, 2014 10:41 pm
by jfnossa
What is the prognosis for being to run spin polarized constant field calculations (nsppol=2, berryopt=14) parallelized?
Thanks!
Javier
Re: Parallelization for spin polarization constant electric
Posted: Fri Apr 25, 2014 2:31 pm
by jzwanzig
Probably not any time soon, I'm afraid--as far as I know, no one is working on this aspect at the moment. I or perhaps Eric Bousquet would probably be the likely ones to do it, and as for me, it wouldn't address any problems my lab is currently studying so it doesn't rise very high up on my to-do list. The way parallelization is handled in berryopt is quite different and more complex than much of the rest of abinit, because the kpt parallelization goes from being quite simple to very complex, since every k pt needs to know about a bunch of other k pts (not the case in the rest of the code). If you are looking for a coding challenge, this would be a good one to take on--
Joe