[gpaw-users] a write problem

[Christian Glinsvad]

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
>>