| 12:09:33 PM PDT - Wed, Apr 22nd 2015 |
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DKH + SODFT? Gradients?
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I can see how the SODFT code is adapted to ZORA in a number of places, but I see no corresponding code for DKH integrals. Furthermore, the DKH contribution to the SODFT gradient is not calculated, as it is for regular DFT.
Can ZORA and DKH really be used with SODFT on the same footing? That is, are the ZORA-adaptations really not necessary for DKH? Is the DKH contribution to the gradient not necessary (somehow implicit) in SODFT?
If it is simply not implemented yet, I think I could manage copying the numerical gradient call from grad_force() to grad_force_so(), and post a patch. Is it that simple, or am I missing something?
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