[gpaw-users] vdW calculations

[Jens Jørgen Mortensen]

On Sun, 2010-04-04 at 12:12 +0300, Janne Blomqvist wrote:
> On Fri, Mar 26, 2010 at 01:21:39PM +0100, Jens Jørgen Mortensen wrote:
> > On Fri, 2010-03-26 at 13:41 +0200, Janne Blomqvist wrote:
> > > On way to slightly reduce memory consumption is to use real->complex 
> > > FFT's instead of complex-complex. Jens-Jörgen posted a patch to trac, 
> > > and I have a half-done effort at this lying around in my home dir, but 
> > > AFAIK nothing has been committed to trunk yet.
> > 
> > My patch seemed to work, but I didn't have time to polish and test it
> > carefully.  If someone could finish that work, that would be very
> > welcome!
> 
> I have tested this a bit more (small molecule, big surface system,
> pbc, no pbc with padding, relaxation), and so far the results seem to
> be identical to the current implementation. I think it's ready to be
> committed.
> 
> In JJ's original patch there was some unrelated cruft that I have
> removed, fixed patch attached.

Thanks a lot!  I have committed it now.

Jens Jørgen