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ERI[np.abs(eri)<threshold] = 0 experiment #48

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AlexanderMath opened this issue Aug 29, 2023 · 0 comments
Open

ERI[np.abs(eri)<threshold] = 0 experiment #48

AlexanderMath opened this issue Aug 29, 2023 · 0 comments
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@AlexanderMath
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Add code to nanoDFT.py which allows us to experiment with different thresholds for zero-ing out ERI. We could add a command line option called threshold which defaults to zero.
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@AlexanderMath @paolot-gc