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Hi there!
Congratulations to the new release of v1.6!
I'm very curious to try the new approach QSpaceHessian, which sounds amazing for larger systems.
Before getting started, I wanted to be sure to set up everything correctly. I'm following the short example from https://sscha.eu/tdscha/qspace-hessian/ and I noticed that the ensemble is not updated by the SSCHA minimized final dyn.
In earlier versions (get_free_energy_hessian, or StaticHessian) this update was always done by calling sth like:
ensemble.update_weights(final_dyn, T)
Is this not needed for the QSpaceHessian? Or is that included automatically by ensemble.load_bin? My previous calculations are not stored as binary format, but in a folder by calling
ensemble.save(folder, ...)
...
minimizer.dyn.save_qe("dyn_end_population" ... )
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Hi there!
Congratulations to the new release of v1.6!
I'm very curious to try the new approach QSpaceHessian, which sounds amazing for larger systems.
Before getting started, I wanted to be sure to set up everything correctly. I'm following the short example from https://sscha.eu/tdscha/qspace-hessian/ and I noticed that the ensemble is not updated by the SSCHA minimized final dyn.
In earlier versions (get_free_energy_hessian, or StaticHessian) this update was always done by calling sth like:
ensemble.update_weights(final_dyn, T)
Is this not needed for the QSpaceHessian? Or is that included automatically by ensemble.load_bin? My previous calculations are not stored as binary format, but in a folder by calling
ensemble.save(folder, ...)
...
minimizer.dyn.save_qe("dyn_end_population" ... )
Best,
Roman
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