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Update Qeq module #189

Merged
merged 1 commit into from
Oct 19, 2024
Merged

Update Qeq module #189

merged 1 commit into from
Oct 19, 2024

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gust-07
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@gust-07 gust-07 commented Oct 18, 2024

1.Matrix inversion method and projected gradient method were added to calculate the equilibrium charges,and step stride was added to control method
2.units of Chi and J parameters were unified.
3.qeq test case was also updated.

@KuangYu KuangYu merged commit 09a858c into deepmodeling:devel Oct 19, 2024
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2 participants