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We should calibrate or redefine the factor 2.0 in get_r_inner for response calculations #26

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bast opened this issue Mar 9, 2018 · 2 comments

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bast commented Mar 9, 2018

This possible problem was pointed out by @jaimeaxel.

https://github.com/dftlibs/numgrid/blob/master/numgrid/AtomGrid.cpp#L94-L95

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bast commented Mar 9, 2018

The factor is hard-coded and may not be enough for response.

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bast commented May 23, 2021

numgrid/src/radial.rs

Lines 80 to 81 in 319a80e

    
           // factor 2.0 to match DIRAC code 
        
           let r_inner = get_r_inner(radial_precision, alpha_max * 2.0);

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