直接使用系数的平方而不开方

.gitignore

@@ -1,5 +1,7 @@
 .vscode
 .direnv
 test/*.yaml
+test/*.dat
 main
+plot
 out.yaml

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().abs2().sum());
+          ).array().abs2().sum();
 
       // 归一化
       auto sum = std::accumulate(coefficient_at_mode.begin(), coefficient_at_mode.end(), 0.);

plot.cpp

@@ -0,0 +1,56 @@
+# include <iostream>
+# include <array>
+# include <numbers>
+# include <numeric>
+# include <fstream>
+# include <yaml-cpp/yaml.h>
+
+using namespace std::literals;
+
+// 一个临时的程序, 用于将数据导出画图
+
+struct Output
+{
+  struct QPointDataType_
+  {
+    std::vector<double> QPoint;
+    struct ModeDataType_
+    {
+      double Frequency;
+      double Weight;
+    };
+    std::vector<ModeDataType_> ModeData;
+  };
+  std::vector<QPointDataType_> QPointData;
+};
+
+int main()
+{
+  YAML::Node root = YAML::LoadFile("out.yaml");
+  Output output;
+  output.QPointData.resize(root["QPointData"].size());
+  for (int i = 0; i < root["QPointData"].size(); i++)
+  {
+    output.QPointData[i].QPoint = root["QPointData"][i]["QPoint"].as<std::vector<double>>();
+    output.QPointData[i].ModeData.resize(root["QPointData"][i]["ModeData"].size());
+    for (int j = 0; j < root["QPointData"][i]["ModeData"].size(); j++)
+    {
+      output.QPointData[i].ModeData[j].Frequency
+        = root["QPointData"][i]["ModeData"][j]["Frequency"].as<double>();
+      output.QPointData[i].ModeData[j].Weight
+        = root["QPointData"][i]["ModeData"][j]["Weight"].as<double>();
+    }
+  }
+
+  std::ofstream os("out.dat");
+  for (int i = 0; i < output.QPointData.size(); i++)
+    for (int j = 0; j < output.QPointData[i].ModeData.size(); j++)
+    {
+      if (output.QPointData[i].QPoint[1] < 1e-3 && output.QPointData[i].QPoint[2] < 1e-3)
+      {
+        os << output.QPointData[i].QPoint[0] << "\t"
+          << output.QPointData[i].ModeData[j].Frequency << "\t"
+          << output.QPointData[i].ModeData[j].Weight << "\n";
+      }
+    }
+}