From 237ce107896d8b6940ee912d9d41dc57b21b21e0 Mon Sep 17 00:00:00 2001
From: Marcin Kirsz <marcin.kirsz@ed.ac.uk>
Date: Mon, 24 Mar 2025 11:48:24 +0000
Subject: [PATCH] Edit dm_mEAD.h
---
include/tadah/models/descriptors/dm/dm_mEAD.h | 27 +++++++++++++++++++
1 file changed, 27 insertions(+)
diff --git a/include/tadah/models/descriptors/dm/dm_mEAD.h b/include/tadah/models/descriptors/dm/dm_mEAD.h
index a5e09e6..c9e3e19 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
*/
--
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