[gpaw-users] a write problem

[Christian Glinsvad]

Hi Yuelin

I've fixed this in the latest GPAW (r7445). Thanks for letting us know.

On a side note, let me know if you need help extracting the fourier
transforms from the file 'bda_fourier.ftd' e.g. for plotting.

Regards
Christian Glinsvad

Yuelin Li wrote:
> I have this problem:
> 
> _______________________________________
> Traceback (most recent call last):
>    File "testTDDFT.py", line 26, in <module>
>      obs.write('bda_fourier.ftd')
>    File "/soft/gpaw/gpaw-0.7.2/gpaw/tddft/fourier.py", line 224, in write
>      tar = Writer(filename)
> TypeError: __init__() takes exactly 3 arguments (2 given)
> _________________________________________
> 
> 
> when runing this script
> 
> _____________________________________________
> 
> from gpaw.tddft import TDDFT
> from gpaw.tddft.fourier import DensityFourierTransform
> 
> time_step = 4.0                  # 1 attoseconds = 0.041341 autime
> iterations = 5000                # 5000 x 4 as => 20 fs
> kick_strength = [0.0,5e-3,0.0]   # Kick to y-direction
> frequencies = [4.26,6.27,13.0, \
>                 16.9,18.1,19.9]   # Pre-determined peak frequencies in eV
> sigma = 0.05                     # Width of Gaussian envelope in eV
> 
> td_calc = TDDFT('bda_gs.gpw')
> 
> td_calc.absorption_kick(kick_strength=kick_strength)
> 
> obs = DensityFourierTransform(timestep, frequencies, sigma)
> obs.initialize(td_calc)
> 
> td_calc.propagate(time_step, iterations, 'bda_dm.dat', 'bda_td.gpw')
> 
> obs.write('bda_fourier.ftd')
> 
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