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Add Car-Parrinello? #17

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aromanro opened this issue May 21, 2022 · 0 comments

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aromanro commented May 21, 2022

Similar, but more complex, with what it's already implemented in python: https://github.com/aromanro/PythonCompphys/blob/master/Car-Parrinello.ipynb

The complexity stems from those derivatives, that's what stopped me to implement it first here. It's way simpler when using only 's orbitals'.

aromanro added the enhancement label

aromanro self-assigned this

aromanro changed the title ~~Add Car-Parinello?~~ Add Car-Parrinello?

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