Revert "移除对分解到基之后的系数的归一化"

This reverts commit f6fda094e3.
This commit is contained in:
2023-09-08 06:50:25 +08:00
parent f6fda094e3
commit 9fd7d95735

View File

@@ -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;
}
}