[ase-users] Resonant Raman Tutorial

[Gaël Donval]

Hi,

> Hi,
> 
> Applying tho workaround of Gaël the code runs through.
> I am getting the warning:
> /home/sascha/.local/lib/python2.7/site-packages/ase-3.16.2-
> py2.7.egg/ase/vibrations/resonant_raman.py:533: ComplexWarning:
> Casting 
> complex values to real discards the imaginary part
>    2. / sigma**2)).sum()
> And I get zero intensities. Any idea?
> 
> In Appendix you can find the python-script.
> 
> OK, so far. I will follow the gitlab issue.
> 
> Thanks,
> Sascha
> 
> On Tue, 24 Jul 2018 15:06:06 +0200
>   Ask Hjorth Larsen <asklarsen at gmail.com> wrote:
> > 2018-07-24 10:48 GMT+02:00 Sascha Thinius via ase-users
> > <ase-users at listserv.fysik.dtu.dk>:
> > > Hi ASE-users,
> > > 
> > > I think the tutorial @
> > > https://wiki.fysik.dtu.dk/ase/dev/ase/vibrations/raman.html is
> > > outdated.
> > > 
> > > The first part is working: pckl and excitation files are there.
> > > 
> > > The analysis part does not work, because modules are not
> > > available:
> > > from ase.vibrations.placzek import Placzek
> > > ImportError: No module named placzek
> > > 
> > > ### How can I get the spectrum anyway? ###
> > > 
> > > I tried with:
> > > 
> > > x, y = rr.get_spectrum(photonenergy, start=0, end=2000,
> > > method='frederiksen', type='Lorentzian')
> > > ...
> > > ...
> > > ...
> > > AttributeError: 'module' object has no attribute 'eps0'
> > > 
> > > but this also failed.
> > > 
> > > Thanks for advise.
> > 
> > 

I was looking at 3.16.2: the problem seems to be solved in Master (and
has been solved for a month apparently). 

Gaël