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Orbital set_radial and friends -- allow custom maximum R finding #574

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zerothi opened this issue May 30, 2023 · 0 comments · Fixed by #575
Closed

Orbital set_radial and friends -- allow custom maximum R finding #574

zerothi opened this issue May 30, 2023 · 0 comments · Fixed by #575

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@zerothi
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zerothi commented May 30, 2023

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.

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