| 2:48:03 PM PDT - Wed, Jun 27th 2012 |
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Hi Martijn,
It's tricky to work out a true restart for TDDFT because the right-hand-side of the working equations have to be recomputed regardless and this is the crucial bit. I apologize for the documentation. That restart refers to the Davidson solver. We reworked the solver so that it doesn't abort when storage runs out with the expanding subspace. We'll correct the documentation to clarify this.
Please let me know if the job fails and send the files along.
Best wishes,
-Niri
niri.govind@pnnl.gov
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