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I changed the default of vdw_cutoff_width3 to 0.0 according to the (late) explanation in cp2k/cp2k#5143 (comment), since CP2K is the first place to introduce smooth cutoff scheme. |
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What's s-dftd3? |
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Simple-dftd3 (https://github.com/dftd3/simple-dftd3), the library implementation of DFT-D3 maintained by Grimme's team. (I realized I forgot to link to it, sorry for causing confusion) Since dftd3 package is discontinued, s-dftd3 should be considered as reference implementation; there were some issues that are addressed with simple-dftd3 but are not working in dftd3. |
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This PR re-implements the internal DFT-D3 module with s-dftd3 as the reference, while keeping the implementation fully ABACUS-native without introducing an external s-dftd3 dependency.
The legacy D3 evaluator and manually maintained parameter tables are replaced with a substantially simplified implementation that:
The new implementation is validated against s-dftd3 reference energies for molecular, periodic, zero-damping, BJ-damping, ATM, and actinide cases, together with finite-difference checks for gradients and virials.