Manual:Variables:td occup

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When performing a time-dependent run, the variable TDOutput may be set to TDOutput =td_occup, which, according to the manual, outputs the projections of the time-dependent Kohn-Sham wavefunctions onto the static (zero-time) wavefunctions to the file td.general/projections.XXX.

This will fail if you are running Octopus "parallel in states", since information is dispersed over many nodes. You may run in serial mode or "parallel in domains".

In my experience, Octopus writes these projections to the file td.general/projections, in the format:

Iteration Time Re{Projection 1,1} Im{Projection 1,1} Re{Projection 1,2} ...

Rather than the different timesteps getting separate files as described in the manual, after "OutputEvery" timesteps, the projections (preceded by the iteration number and time) will be appended to the file td.general/projections.

Projections are a complex number, with real and imaginary parts between -1 and 1. Even if the ground state wave functions are real, the time evolved ones are complex.


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