On May 26, 2012, at 8:49 AM, jiayudai wrote: > Dear developers and users, > > It's really a good news that there is band parallelization for EXX > calculations. Does this function work for the other models in QE? I mean, can > we use the same way to accelerate the calculations especially we have large > number of bands.
EXX/hybrids require a double loop over bands. (the action of the Fock exchange over a single band requires a number of FFTs equal to the number of occupied bands) > Besides, is there any difference between EXX and hybrid functional? It is a > little puzzled for me because i thought they are difference theories before. different theories, but essentially identical technical/algorithmic details, as an even superficial study of the theories would indicate. SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120526/b075bcbe/attachment.htm
