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Bug in many body kernel #165

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nw13slx opened this issue Apr 23, 2020 · 0 comments · Fixed by #166
Closed

Bug in many body kernel #165

nw13slx opened this issue Apr 23, 2020 · 0 comments · Fixed by #166

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@nw13slx
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nw13slx commented Apr 23, 2020

For the many body kernel, the list of distances (and their vectors) is stored in the bond_array_mb attribute in the AtomicEnvironment object. But the corresponding atomic species are not stored.

In the kernel/mc_simple.py, the kernel uses the env.etypes to determine the atomic species, assuming that the order of atom showing up in bond_array_2 and bond_array_mb is the same (only the later one being a shorter list).

Previous unit tests passed, simply because of luck... in those tests, the many body cutoff and two-body cutoff were the same. The bond_array_mb and bond_array_2 are exactly the same. That's why the test did not diagnose this bug.

This bug is fixed in 2b8e90d , but also with more functions to using different cutoffs for different interactions.

I'll only a new branch solely for this bug...

@nw13slx nw13slx linked a pull request Apr 23, 2020 that will close this issue
@YuuuXie YuuuXie closed this as completed May 11, 2020
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