From 172b434c8e060028e8bb9d8ca11c5e8ee079357f Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Wed, 18 Dec 2024 00:08:10 +0000
Subject: [PATCH] moved scaling to individual descriptors
---
include/tadah/mlip/descriptors_calc.hpp | 20 ++++++++++----------
1 file changed, 10 insertions(+), 10 deletions(-)
diff --git a/include/tadah/mlip/descriptors_calc.hpp b/include/tadah/mlip/descriptors_calc.hpp
index 2f1ab7f..10eb0bf 100644
--- a/include/tadah/mlip/descriptors_calc.hpp
+++ b/include/tadah/mlip/descriptors_calc.hpp
@@ -258,12 +258,12 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::calc(const Structure &st, StDescriptors
if (use_force || use_stress) {
fd_type &fd_ij = st_d.fd[i][jj];
if (rij_sq <= rcut_2b_sq && init2b) {
- d2.calc_all(Zj,rij,rij_sq,aed,fd_ij);
+ d2.calc_all(Zj,rij,rij_sq,aed,fd_ij,0.5);
// Two-body descriptor calculates x-direction only - fd_ij(n,0)
// so we have to copy x-dir to y- and z-dir
// and scale them by the unit directional vector delij/rij.
for (size_t n=bias; n<size2b+bias; ++n) {
- fd_ij(n,0) *= 0.5*rij_inv;
+ fd_ij(n,0) *= rij_inv;
fd_ij(n,1) = fd_ij(n,0)*delij[1];
fd_ij(n,2) = fd_ij(n,0)*delij[2];
fd_ij(n,0) *= delij[0];
@@ -277,19 +277,19 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::calc(const Structure &st, StDescriptors
}
else {
if (rij_sq <= rcut_2b_sq && init2b) {
- d2.calc_aed(Zj,rij,rij_sq,aed);
+ d2.calc_aed(Zj,rij,rij_sq,aed,0.5);
}
}
}
}
- if (init2b) {
- for (size_t n=0; n<st.natoms(); ++n) {
- for(size_t s=bias; s<bias+d2.size(); ++s) {
- st_d.get_aed(n)(s) *= 0.5;
- }
- }
- }
+ // if (init2b) {
+ // for (size_t n=0; n<st.natoms(); ++n) {
+ // for(size_t s=bias; s<bias+d2.size(); ++s) {
+ // st_d.get_aed(n)(s) *= 0.5;
+ // }
+ // }
+ // }
}
template <typename D2, typename D3, typename DM, typename C2, typename C3, typename CM>
void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::calc_dimer(const Structure &st, StDescriptors &st_d) {
--
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