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Nuclear gradients: Stresses

Open jackbaker1001 opened this issue 1 year ago • 0 comments

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 avatar Dec 11 '23 16:12 jackbaker1001