correct numAtoms in xyz writer

MRChemSoft · Feb 6, 2024 · b94438c · b94438c
1 parent dcf4a00
commit b94438c
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/vc_sqnm/mrchem_optimizer.hpp b/src/vc_sqnm/mrchem_optimizer.hpp
@@ -35,7 +35,7 @@ void writeXYZFile(std::ofstream& xyzFile, const Eigen::MatrixXd& atomicPositions
         return;
     }
 
-    int numAtoms = atomicPositions.rows();
+    int numAtoms = atomicPositions.cols();
 
     double bohrToAng = 1.0 / PhysicalConstants::get("angstrom2bohrs");