[gpaw-users] a write problem

[Yuelin Li]

Chris,

now I generated the ftd file, and do need help to extract something I 
can manage. Thanks.

Best,

Yuelin

On 12/15/2010 9:01, Christian Glinsvad wrote:
>
> You'll need to perform a developer installation of the latest version:
> https://wiki.fysik.dtu.dk/gpaw/devel/developer_installation.html#developer-installation 
>
>
> Regards
> Christian Glinsvad
>
> Yuelin Li wrote:
>> 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')
>>>>
>>>> _______________________________________________
>>>> gpaw-users mailing list
>>>> gpaw-users at listserv.fysik.dtu.dk
>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>
>
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