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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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Simplify the Lock mode in the python scripting input #25

Closed mesonepigreco closed 4 years ago

mesonepigreco commented 4 years ago

Now the lock mode is quite cumbersome in python scripting as it requires to build explicitly a vector for the polarizations. This could be done directly inside the ModePorjection utility, by providing the full dynamical matrix, instead of the polarization separated at each q points.

Moreover, it could be extended to behave differently on different q points. by allowing to lock different modes in different q points (good if there is a crossing between modes in q space and we want to minimize just a branch).

Maybe also a custom function to lock global rotations could be added since it will allow simulating easily nanoparticles (then one should also exclude generating the ensemble along those directions)

mesonepigreco commented 4 years ago

The EasyFixMode branch fixes this issue, stil rotation needs to be implemented. I close the issue and link the discussion to the pull request #29