Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Sum rules (may?) have numerical errors for mesh interpolation orders > 3 #56

Open
ceriottm opened this issue Sep 22, 2024 · 0 comments
Open
Labels
bug Something isn't working

Comments

@ceriottm
Copy link
Contributor

The new test_derivatives in test_mesh_interpolator.py checks that the cell and atomic position derivatives of the mesh sum is zero, which should be exact given the sum rule in the interpolation. However, for high interpolation orders the derivatives are small (1e-5) but not zero. Maybe it's just numerics, maybe it's a bug...

@PicoCentauri PicoCentauri added the bug Something isn't working label Dec 20, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

No branches or pull requests

2 participants