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Describe the feature
Currently the search method for the maximum R of an radial function is based on checking when the radial function is strictly 0.
However, this is pretty bad for exponentially decaying functions. So better to retain a "contained" fraction.
I would propose we do something like this:
*Orbital(R = -0.9999) # contains locates minimum r where radial(r) ** 2 >= max(radial(r)**2) * 0.9999 *Orbital(R=10) # retains a maximum radius of 10 Ang
I think this would be a better approach and should be simpler for end-users to detect problems.
The text was updated successfully, but these errors were encountered:
Successfully merging a pull request may close this issue.
Describe the feature
Currently the search method for the maximum R of an radial function is based on checking when the radial function is strictly 0.
However, this is pretty bad for exponentially decaying functions. So better to retain a "contained" fraction.
I would propose we do something like this:
I think this would be a better approach and should be simpler for end-users to detect problems.
The text was updated successfully, but these errors were encountered: