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Default value for cutoff/radius in open or semi-open BC

Open ye-luo opened this issue 3 months ago • 1 comments

Describe the bug It was spotted that a few features set cutoff/radius to magic numbers when user input doesn't exist. In the case periodic boundary condition (ppp), wigner seitz radius is a safe default. However, with a open or semi-open boundary condition, the current magic number 10 is generally considered harmful. I feel it better to stop the code and demand user input.

It seems distance based jastrow factors and gofr estimator all carry a similar issue.

ye-luo avatar Sep 08 '25 16:09 ye-luo

Is 10 B used as rcut for all Jastrow factors in the open BC case?

jtkrogel avatar Sep 10 '25 13:09 jtkrogel