Youn-Peng: V_local is diagonal in the coordinate representation, that's why it is conveniently calculated in real space (in pw.x, as well as in any sensible modern plane-wave electronic-structure code). SB
On Nov 2, 2011, at 11:49 PM, Yun-Peng Wang wrote: > Hi, > > I am looking at the pwscf code. When computing H|psi>, the kinetic part > and nonlocal part are performed in k-space, however the local part > V_local|psi> is performed in real space. I think calculation of local > part V_local|psi> in k-space is more convenient if V_local can be > transformed into k-space. What is the problem forbidding k-space > calculation of V_local|psi> ? > > best wishes, > Yun-Peng > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- 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/20111103/6d269287/attachment-0001.htm
