Siesta

Code review comment for lp:~nickpapior/siesta/4.1-ncdf-md

  1. 4.1-ncdf-md
  2. Merge into rel-4.1
Revision history for this message
Alberto Garcia (albertog) wrote :

OK to the introduction of MD.Steps et al.

This is a minor point:

If someone uses MD.TypeOfRun <some MD option> but forgets to set MD.FinalTimeStep, a fossil MD.NumCGSteps might set it silently. I would put in code to complain if MD.Steps is not set either.

Also:

* In the ncdf module, the KB projectors might (in the trunk) now have an extra "j" index (when offsite SO is used). I put them in the .ion file, but I forgot to put them in the vanilla cdf files. Please take this into account when you port this patch into the trunk.

* Correct the indentation of

! 5 = -z

in final_H_f_stress.

review: Approve

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