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Commit 237ce107 authored by Marcin Kirsz's avatar Marcin Kirsz
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Edit dm_mEAD.h

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...@@ -10,6 +10,10 @@ ...@@ -10,6 +10,10 @@
* This descriptor has a mathematical form very similar to DM_EAD * 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$, in place of the default quadratic one. * but allows the usage of a custom-defined embedding function, \f$ \mathcal{F} \f$, in place of the default quadratic one.
* *
* Available implementations:
* 1. D_mRLR uses F_RLR
* 2. D_mSQRT uses F_SQRT
*
* \f[ * \f[
* V_i^{L,\eta,r_s} = \sum_{l_x,l_y,l_z}^{l_x+l_y+l_z=L} \frac{L!}{l_x!l_y!l_z!} * V_i^{L,\eta,r_s} = \sum_{l_x,l_y,l_z}^{l_x+l_y+l_z=L} \frac{L!}{l_x!l_y!l_z!}
* \mathcal{F}\Big( \rho_i^{\eta,r_s,l_x,l_y,l_z} \Big) * \mathcal{F}\Big( \rho_i^{\eta,r_s,l_x,l_y,l_z} \Big)
...@@ -27,6 +31,29 @@ ...@@ -27,6 +31,29 @@
* *
* e.g., \f$L_{max}=2\f$ will calculate descriptors with \f$ L=0,1,2 \f$ (s, p, d orbitals). * 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: * Required Config keys:
* \ref INITMB \ref CGRIDMB \ref SGRIDMB * \ref INITMB \ref CGRIDMB \ref SGRIDMB
*/ */
......
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