Skip to content

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

@ceriottm

Description

@ceriottm

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...

Metadata

Metadata

Assignees

No one assigned

    Labels

    bugSomething isn't working

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions