Extract dipole moment from RT-TDDFT restart file?


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Is it possible to extract the dipole moment information from the rt-tddft restart file? I accidentally overwrote the initial output file of my run but would not like to lose the data. The script for extracting dipole moments requires the output file. I assume this information is also in the restart file? I have a huge restart file and I cannot navigate it easily.

Thank you,

Kristina

Forum Regular
Only the complex density matrix is written to the RT-TDDFT restart file. The dipole moment could be calculated for every time step in which the density matrix was written to the restart file, but you would need to write your own code for this because there is no routine in the RT-TDDFT code to calculate properties based on the density matrices stored in the restart file (short of running a whole series of very short runs where you restart the propagation from every step you have saved in the restart file and only run for a step in order to calculate the properties as is normally done during propagation, obviously if you have a large number of steps saved, this isn't really practical)

Clicked A Few Times
Ok. Thank you for the information.

K


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