5
main.cpp
5
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()
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||||
* 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;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
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Block a user