移除对分解到基之后的系数的归一化
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5
main.cpp
5
main.cpp
@@ -153,11 +153,6 @@ int main(int argc, const char** argv)
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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
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).array().abs2().sum());
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// 归一化
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auto sum = std::accumulate(coefficient_at_mode.begin(), coefficient_at_mode.end(), 0.);
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for (auto& coefficient : coefficient_at_mode)
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coefficient /= sum;
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}
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}
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