[gpaw-users] a write problem

[Yuelin Li]

Chris,

thanks for the help. I do need help. I am using the ubunto installation, 
how do i fix that?

After I generate the ftd file, I will know if I need help to extract the 
fourier transform data.

Best,

Yuelin


On 12/15/2010 5:34 AM, Christian Glinsvad wrote:
> 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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>> gpaw-users at listserv.fysik.dtu.dk
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>