Fix sign for virials

lab-cosmo · Apr 22, 2024 · 12c2254 · 12c2254
1 parent 8c02493
commit 12c2254
Showing 1 changed file with 9 additions and 9 deletions.
diff --git a/src/metatensor/metatensor.cpp b/src/metatensor/metatensor.cpp
@@ -686,17 +686,17 @@ void MetatensorPlumedAction::apply() {
     );
 
     // add virials to the derivatives
-    derivatives.push_back(strain_grad[0][0].item<double>());
-    derivatives.push_back(strain_grad[0][1].item<double>());
-    derivatives.push_back(strain_grad[0][2].item<double>());
+    derivatives.push_back(-strain_grad[0][0].item<double>());
+    derivatives.push_back(-strain_grad[0][1].item<double>());
+    derivatives.push_back(-strain_grad[0][2].item<double>());
 
-    derivatives.push_back(strain_grad[1][0].item<double>());
-    derivatives.push_back(strain_grad[1][1].item<double>());
-    derivatives.push_back(strain_grad[1][2].item<double>());
+    derivatives.push_back(-strain_grad[1][0].item<double>());
+    derivatives.push_back(-strain_grad[1][1].item<double>());
+    derivatives.push_back(-strain_grad[1][2].item<double>());
 
-    derivatives.push_back(strain_grad[2][0].item<double>());
-    derivatives.push_back(strain_grad[2][1].item<double>());
-    derivatives.push_back(strain_grad[2][2].item<double>());
+    derivatives.push_back(-strain_grad[2][0].item<double>());
+    derivatives.push_back(-strain_grad[2][1].item<double>());
+    derivatives.push_back(-strain_grad[2][2].item<double>());
 
     unsigned index = 0;
     this->setForcesOnAtoms(derivatives, index);