尝试使用平方和代替绝对值和

main.cpp

@@ -149,10 +149,10 @@ int main(int argc, const char** argv)
           i_of_basis_in_primary_cell++
         )
           coefficient_at_mode[i_of_unfolded_qpoint] +=
-          (
+          std::sqrt((
             basis[i_of_unfolded_qpoint][i_of_basis_in_primary_cell].transpose()
             * input.QPointData[i_of_folded_qpoint].ModeData[i_of_mode].AtomMovement
-          ).array().abs().sum();
+          ).array().abs2().sum());
 
       // 归一化
       auto sum = std::accumulate(coefficient_at_mode.begin(), coefficient_at_mode.end(), 0.);