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QR for numerical stability of mapped variance #354

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merged 7 commits into from
Sep 16, 2024

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YuuuXie
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@YuuuXie YuuuXie commented May 16, 2023

The mapped variance can suffer from the numerical issues when the variance is very small. Using QR decomposition can significantly improve it.

dot_product.cpp, normalized_dot_product.cpp: remove original code for computing mapped variance coefficients, instead, using QR to compute the mapped variance coefficients
compute_flare_std_atom.cpp: change lammps code of mapped variance to use QR
get_sgp.py: include more randomness in the unit tests to make the tests more general
test_lammps: add dot product and normalized dot product to unit tests.

@jonpvandermause jonpvandermause changed the base branch from development to master September 16, 2024 01:18
@jonpvandermause jonpvandermause merged commit 48d9cdd into master Sep 16, 2024
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@jonpvandermause jonpvandermause deleted the feature/yu/varmap_qr branch September 16, 2024 02:16
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2 participants