diff --git a/include/tadah/mlip/design_matrix/design_matrix.h b/include/tadah/mlip/design_matrix/design_matrix.h index 2edf859903d165a2884abc7b9c0604c58f153828..5a785ec5776af082d5d4e22c609abfc2d3cbe9d8 100644 --- a/include/tadah/mlip/design_matrix/design_matrix.h +++ b/include/tadah/mlip/design_matrix/design_matrix.h @@ -256,6 +256,9 @@ private: if (force) rows+=stdb(s).natoms()*3; } + // Add space for augmented matrix + rows += cols; + T.resize(rows); Tlabels.resize(rows); Phi.resize(rows,cols);