diff --git a/main.cpp b/main.cpp index cb38fa8..75e6bd8 100644 --- a/main.cpp +++ b/main.cpp @@ -153,6 +153,11 @@ int main(int argc, const char** argv) basis[i_of_unfolded_qpoint][i_of_basis_in_primary_cell].transpose() * input.QPointData[i_of_folded_qpoint].ModeData[i_of_mode].AtomMovement ).array().abs2().sum()); + + // 归一化 + auto sum = std::accumulate(coefficient_at_mode.begin(), coefficient_at_mode.end(), 0.); + for (auto& coefficient : coefficient_at_mode) + coefficient /= sum; } }