Storing wavefunctions

asked by Philipp Hansmann (2018/06/07 08:00)

Dear Developers,

Is there a way to store converged wavefunctions of a “big” calculation? (or better: what would be the most efficient way?)

More specifically: Let's say the convergence to the X lowest states takes Y hours. Now it could be that I forgot to evaluate expectation values I am interested in or, even more importantly, I want to use the wavefunction as a starting point for a next calculation.

Many Thanks in advance!


, 2018/07/02 21:13

The planed functions for this are io.get and io.put. Currently these functions store everything in ASCII, which becomes way to slow for larger objects.

We are working to include the option to also store variables in binary (hdf5) format, but time is sparse …

If you have time to do some implementation, please let me know. It's a relatively well separated project. Very useful, but not the most exciting physics wise…

Best wishes, Maurits

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