LR-TDDFT of excited state


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Thanks Sean rotate_fft works now with the redirect.

I now encountered a problem when using damping values >5.0 and for the first points of my data. rotate_fft.py fails with the exception:
 ("abs not equal to sqrt(re^2 + im^2)") 
In order for rotate_fft to run through all the data, I have to either discard the first ~300 points or loosen the difference between Abs and the sum of square roots of Im and Re to < 1e-5 instead of the default < 1e-6 in rotate_fft.py. By adding more damping the error is increased and (Abs - sqrt(Im^2+ Re^2) has to be loosened further.
In your experience, do you think this is normal? What does this say about the quality of the data?