From 4aa3839d51a12c51a5dd7802fc546d889778a454 Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Mon, 16 Dec 2024 22:09:15 +0000
Subject: [PATCH] All DM descriptors to compute xyz components
---
include/tadah/mlip/descriptors_calc.hpp | 13 +------------
1 file changed, 1 insertion(+), 12 deletions(-)
diff --git a/include/tadah/mlip/descriptors_calc.hpp b/include/tadah/mlip/descriptors_calc.hpp
index 7f334d8..2f1ab7f 100644
--- a/include/tadah/mlip/descriptors_calc.hpp
+++ b/include/tadah/mlip/descriptors_calc.hpp
@@ -272,18 +272,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::calc(const Structure &st, StDescriptors
// CALCULATE MANY-BODY TERM
if (rij_sq <= rcut_mb_sq && initmb) {
rho_type& rhoi = st_d.get_rho(i);
- int mode = dm.calc_dXijdri(Zj,rij,rij_sq,delij,rhoi,fd_ij);
- if (mode==0) {
- // some dm compute x-dir only, similarly to d2 above
- for (size_t n=size2b+bias; n<size2b+sizemb+bias; ++n) {
- fd_ij(n,0) *= rij_inv;
- fd_ij(n,1) = fd_ij(n,0);
- fd_ij(n,2) = fd_ij(n,0);
- fd_ij(n,0) *= delij[0];
- fd_ij(n,1) *= delij[1];
- fd_ij(n,2) *= delij[2];
- }
- }
+ dm.calc_dXijdri(Zj,rij,rij_sq,delij,rhoi,fd_ij);
}
}
else {
--
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