vdW-D4: Switch to smooth cutoff - #7810
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The Integration Test workflow is expected to fail for now because I did not update the reference yet. I'd also set the PR to draft until the smooth width value is made clear upstream. |
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In dftd4/dftd4#377 upstream has discussed about enabling smooth cutoff that was introduced since 4.2.0 by default in the future releases. This will be important for PBC calculations as the images close to the cutoff radius will be affected; in principle the result from smooth-cutoff path will be better.
Since v4.2.0 is already the minimum required version of dftd4 for ABACUS, it's rather straight-forward to change this calculation type. However, the value setting of
d4_smooth_cutoff_width_2andd4_smooth_cutoff_width_3might not be clear. I may leave the related discussion upstream.