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SSCHAcode / python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
GNU General Public License v3.0
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Avoid GenerateSupercellDyn in any function of python-sscha #113

Closed mesonepigreco closed 1 year ago

mesonepigreco commented 1 year ago

In particular, it is used in the Ensemble module (get_stress_tensor). It can be replaced with DiagonalizeSupercell, which is faster and more stable.

mesonepigreco commented 1 year ago

Also in get_free_energy_hessian there is the same problem

mesonepigreco commented 1 year ago

Also, in the load of the ensemble. It is used twice, and it can be safely replaced by using the w_pols argument. Same for load_from_calculator_output, init_from_structure.

mesonepigreco commented 1 year ago

Fixed