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Nuclear gradients: Stresses #97

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jackbaker1001 opened this issue Dec 11, 2023 · 0 comments

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High priority fea...

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jackbaker1001 commented Dec 11, 2023

The advantage of implementing stresses is similar to that of forces (see #96 ), but applied to periodic systems.

Much like for forces, these can be implemented by autodiff or by direct implementation of the Hellman-Feynmann theorem (including Pulay forces).

How we proceed here depends on how we proceed with #96.

jackbaker1001 added this to the High priority featutres milestone

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