[Octopus-devel] [Octopus-notify] svn commit: r3454 - trunk/testsuite/finite_systems_3d by xavier
xavier at tddft.org
Thu Nov 1 12:04:58 WET 2007
On Thu, 1 Nov 2007, Florian Lorenzen wrote:
> I cannot confirm this. Also, it does not make much sense: if we set
> ghost_update=.true. we have zero_bc and then ghost_update,
> i. e. Xvec_ghost_update works. If zero_bc is faulty, it will
> compromise some values when called again, not?
Yes, but perhaps ghost_update is faulty and requires zero_bc. It could also
be a compiler bug (very unlikely to affect 2 or 3 compilers at the same
time) or an aliasing problem.
> Also, it must be related to the kinetic operator acting on a complex
> wavefunction because for the ground state it works. I also started
> looking for the error but have not found something up to know.
It depends, if it is a small error it might be that the iterative solvers
absorb it, while the propagation doesn't. Using Born-Oppenheimer propagation
works correctly (and it uses complex wfs).
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