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Sign issue in stress calculations #10

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amirhajibabaei opened this issue Nov 14, 2019 · 0 comments
Open

Sign issue in stress calculations #10

amirhajibabaei opened this issue Nov 14, 2019 · 0 comments
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Theoretical Something works but it may be a wrong

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@amirhajibabaei
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Theoretically
Stress=stress1 + stress2,
where
stress1 = (sum over all atoms F.T@r) / volume
where r is coordinates and F forces on atom.
stress2 is related to derivatives wrt cell.
This works fine in ParametricCalculator (test using calc.calculate_numerical_stress(atoms)).
But in AutoForceCalculator (machine learned) we have to multiply stress1 by -1 in order to get the right numerical stresses.
Everything seemingly works just fine but I still can't explain the -1 multiplyer.

@amirhajibabaei amirhajibabaei added the Theoretical Something works but it may be a wrong label Nov 14, 2019
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Theoretical Something works but it may be a wrong
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