<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On May 26, 2012, at 8:49 AM, jiayudai wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear developers and users,<br>
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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.<br></blockquote><div><br></div>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)</div><div><br><blockquote type="cite">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.<br></blockquote><div><br></div>different theories, but essentially identical technical/algorithmic details, as an even superficial study of the theories would indicate.</div><div><br></div><div>SB</div><div><br></div><div>
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