[Octopus-users] TD dynamics run error in octopus 2.1.0

[Miguel Marques]

  Hi,

> It's OK when I use 'etrs' and 'standard' options in TDEvolutionMethod and 
> TDExponentialMethod, respectively. However, as long as I use other options 
> such as split and szuki_trotter, I get 'Error: zexp_vnlpsi is currently 
> broken.'

Unfortunately, that routine (zexp_vnlpsi) has been broken for quite some
time now. It is supposed to calculate the action of exp(-i dt V_nl) psi,
where V_nl is the non-local part of the pseudopotential. As no one has
been using any of the split operators for quite some years, the routine
just gained some rot in the meanwhile. I will see if there is someone
with a bit of time to fix it...

  cheers,
  Miguel

> Could you tell me what the problem is?
> 
> Sincerely, Min.
> 
> -------------------------------Sig.---------------------------
> Center for Superfunctional Materials, Department of Chemistry,
> Pohang University of Science and Technology (POSTECH)
> 
> Mr. Seung Kyu, Min
> 
> Ph.D. Candidate
> 
> E-Mail: min0220 at postech.ac.kr
> Tel.  : 82-54-279-5858
> ----------------------------------------------
> 
> 
> 
> 
> 
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