[CP2K-user] [CP2K:19480] Phase Fixing in TD-DFPT Calculation

['Maximilian Franz-Xaver Dorfner' via cp2k]

Dear CP2K Developers,
I would have a question concerning the fixing of the phase of the molecular 
orbitals in CP2K in general, but especially in the TD-DFPT module. The 
TD-DFPT Module prints the singlet excited states in terms of weighted 
elementary particle-hole excitation's between the occupied and virtual 
(DFT) molecular orbitals (see appended output_file.out). The printed 
corresponding excitation amplitude is real, but can be negative. As I want 
to use these amplitudes further, one has to know, to which basis they 
correspond to, and hence the relative phase of the different molecular 
orbitals amongst each other. Could you please help me out and tell me how 
CP2K fixes the phase of the molecular orbitals printed in the TD-DFPT 
module?

Thank you in advance and best regards,
Maximilian Dorfner

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