diff --git a/include/tadah/models/descriptors/dm/dm_mEAD.h b/include/tadah/models/descriptors/dm/dm_mEAD.h index a5e09e687914219f4f7f378396c223aeb2635112..c9e3e1932c3b73ae1f53e4d72ed8a1a7cacfec20 100644 --- a/include/tadah/models/descriptors/dm/dm_mEAD.h +++ b/include/tadah/models/descriptors/dm/dm_mEAD.h @@ -10,6 +10,10 @@ * This descriptor has a mathematical form very similar to DM_EAD * but allows the usage of a custom-defined embedding function, \f$ \mathcal{F} \f$, in place of the default quadratic one. * + * Available implementations: + * 1. D_mRLR uses F_RLR + * 2. D_mSQRT uses F_SQRT + * * \f[ * V_i^{L,\eta,r_s} = \sum_{l_x,l_y,l_z}^{l_x+l_y+l_z=L} \frac{L!}{l_x!l_y!l_z!} * \mathcal{F}\Big( \rho_i^{\eta,r_s,l_x,l_y,l_z} \Big) @@ -27,6 +31,29 @@ * * e.g., \f$L_{max}=2\f$ will calculate descriptors with \f$ L=0,1,2 \f$ (s, p, d orbitals). * + * ``` + * # TYPEMB params: L, size(cgrid), size(sgrid), + * # size(cembfunc), size(sembfunc), list of element pairs + * TYPEMB DM_mRLR 0 7 7 1 1 Ta Ta + * RCTYPEMB Cut_Tanh + * RCUTMB 7.5 + * SGRIDMB -2 7 0.1 10 + * CGRIDMB 0 0 0 0 0 0 0 + * SEMBFUNC 1.2 + * CEMBFUNC 0.5 + * ``` + * + * ``` + * # TYPEMB params: L, size(cgrid), size(sgrid), + * # size(cembfunc), size(sembfunc), list of element pairs + * TYPEMB DM_mSQRT 1 5 5 0 1 * * + * RCTYPEMB Cut_Cos + * RCUTMB 3.0 + * CGRIDMB -1 5 0 3.0 + * SGRIDMB -2 5 1.0 10.0 + * SEMBFUNC 1.5 + * ``` + * * Required Config keys: * \ref INITMB \ref CGRIDMB \ref SGRIDMB */