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Simplify the calculations with an external polarization potential #108

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jacharrym opened this issue Dec 4, 2024 · 1 comment

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jacharrym commented Dec 4, 2024

The elegant solution should be to add the fitting algorithm inside of lowdin instead of using gnuplot.

But for the most just simply the python script

jacharrym added the fix the mess label

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jacharrym commented Dec 4, 2024

Notes for myself:

split the geometry and parameters in a different file, maybe a python file as an input

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