fix cutoff in LODE TabulatedRadialIntegral
#250
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PicoCentauri
commented
Oct 26, 2023
| @@ -24,7 +24,7 @@ pub struct LodeRadialIntegralSplineParameters { | |||
| pub max_radial: usize, | |||
| /// Number of angular components | |||
| pub max_angular: usize, | |||
| /// cutoff radius, this is also the maximal value that can be interpolated | |||
| /// k-space cutoff radius, this is also the maximal value that can be interpolated | |||
| pub cutoff: f64, | |||
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Maybe we should call this also this k_cutoff to avoid confusion with the real space version?
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yes, that sounds like a good idea!
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PicoCentauri
commented
Oct 26, 2023
| }; | ||
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| let gto = LodeRadialIntegralGto::new(LodeRadialIntegralGtoParameters { | ||
| max_radial: parameters.max_radial, | ||
| max_angular: parameters.max_angular, | ||
| cutoff: parameters.cutoff, | ||
| cutoff: 5.0, |
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I changed this value here to a different one as k_cutoff. Otherwise one might be confused why the real and the k-space cutoff has to be same.
Luthaf
approved these changes
Oct 26, 2023
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Fixes #249
The
cutofffor the LODETabulatedRadialIntegralwas set to real space environment cutoff. This is wrong since for LODE we spline in k-space from 0 until thek_cutoff.📚 Documentation preview 📚: https://rascaline--250.org.readthedocs.build/en/250/