Luca luca.d... at
Wed May 6 12:13:45 UTC 2015

Hi Florian 

thank you for your remarks and the information about the details of the 
implementation. However that input was just to test the density_propagation 
with the admm. My input for thereal-time spectrum contained the right 
keyword (rt_propagation). I tested the ARNOLDI algorithm and I did not get 
any speed-up respect to the padè. However as you pointed out, I used a 
small eps_schwartz  I am going to try 1E-7 and later the truncated exchange.


On Wednesday, May 6, 2015 at 12:50:55 PM UTC+2, Florian Schiffmann wrote:
> Hi 
> A few remarks on your input. 
> You are running ehrenfest dynamics which is not what you want. For spectra 
> you need rt_propagation. This will speed up your calculation as no forces 
> are required. Furthermore integrals only need to be computed at the very 
> first step and afterwards are read from memory. Its mor than a factor of 2 
> at least in speed. 
> I doubt eps_schwarz needs to be so low. Try 10e-7. This should still be 
> accurate but again faster rtp steps. 
> Would be nice if you could post timings with these settings. 
> Flo

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