From 61c318daef3f55e67ad5cf86ba8a6d177c6c561e Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Fri, 22 Nov 2024 22:58:04 +0000
Subject: [PATCH] Added missing scaling by volume
---
src/m_tadah_base.cpp | 3 ++-
1 file changed, 2 insertions(+), 1 deletion(-)
diff --git a/src/m_tadah_base.cpp b/src/m_tadah_base.cpp
index 66a70b0..ca18ccb 100644
--- a/src/m_tadah_base.cpp
+++ b/src/m_tadah_base.cpp
@@ -138,6 +138,7 @@ stress_force_predict(const StDescriptors &std, Structure &st_)
{
stress_type s;
s.set_zero();
+ double V_inv = 1/st_.get_volume();
for (size_t a=0; a<st_.natoms(); ++a) {
force_type v;
const Vec3d &ri = st_.atoms[a].position;
@@ -157,7 +158,7 @@ stress_force_predict(const StDescriptors &std, Structure &st_)
for (size_t x=0; x<3; ++x) {
for (size_t y=x; y<3; ++y) {
- s(x,y) -= 0.5*(ri[x]-rj[x])*(fij[y]-fji[y]);
+ s(x,y) -= V_inv*0.5*(ri[x]-rj[x])*(fij[y]-fji[y]);
}
}
}
--
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