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bug fix

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This commit is contained in:
陈浩南 2023-09-27 21:20:04 +08:00
parent 7f22b4fe3f
commit b6d10cd394
2 changed files with 16 additions and 16 deletions
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22
include/ufo/ufo.impl.hpp
View File

@ -211,18 +211,18 @@ inline void Output::write(std::string filename, std::string format, unsigned per
frequency_to_weight.erase(it_lower, it_upper);
frequency_to_weight[frequency_sum / weight_sum] = weight_sum;
}
auto& _ = output.QPointData.emplace_back();
_.QPoint = qpoint->QPoint;
_.Source = qpoint->Source;
_.SourceIndex_ = qpoint->SourceIndex_;
for (auto [frequency, weight] : frequency_to_weight)
if (weight > 0.1)
{
auto& __ = _.ModeData.emplace_back();
__.Frequency = frequency;
__.Weight = weight;
}
}
auto& _ = output.QPointData.emplace_back();
_.QPoint = qpoint->QPoint;
_.Source = qpoint->Source;
_.SourceIndex_ = qpoint->SourceIndex_;
for (auto [frequency, weight] : frequency_to_weight)
if (weight > 0.1)
{
auto& __ = _.ModeData.emplace_back();
__.Frequency = frequency;
__.Weight = weight;
}
}
output.write(filename, "yaml", 3);
}

10
src/ufo.cpp
View File

@ -7,7 +7,7 @@ int main(int argc, const char** argv)
std::cerr << "Reading input file..." << std::flush;
Input input(argv[1]);
std::cerr << "Done." << std::endl;
std::cerr << " Done." << std::endl;
// 反折叠的原理: 将超胞中的原子运动状态, 投影到一组平面波构成的基矢中.
// 每一个平面波的波矢由两部分相加得到: 一部分是单胞倒格子的整数倍, 所取的个数有一定任意性, 论文中建议取大约单胞中原子个数那么多个;
@ -56,7 +56,7 @@ int main(int argc, const char** argv)
std::execution::par, input.QPointData.begin(), input.QPointData.end(),
projection_coefficient.begin(), [&](const auto& qpoint_data)
{
std::osyncstream(std::cerr) << fmt::format("\rCalculating projection coefficient...({}/{})",
std::osyncstream(std::cerr) << fmt::format("\rCalculating projection coefficient... ({}/{})",
finished_qpoint, input.QPointData.size()) << std::flush;
std::vector<std::vector<double>> projection_coefficient(qpoint_data.ModeData.size());
// 这里, qpoint_data 和 projection_coefficient 均指对应于一个 q 点的数据
@ -81,7 +81,7 @@ int main(int argc, const char** argv)
finished_qpoint, input.QPointData.size()) << std::flush;
return projection_coefficient;
});
std::cerr << "Done." << std::endl;
std::cerr << " Done." << std::endl;
// 填充输出对象
std::cerr << "Filling output object..." << std::flush;
@ -166,10 +166,10 @@ int main(int argc, const char** argv)
}
}
}
std::cerr << "Done." << std::endl;
std::cerr << " Done." << std::endl;
std::cerr << "Writing output file..." << std::flush;
for (auto& output_file : input.QPointDataOutputFile)
output.write(output_file.FileName, output_file.Format);
std::cerr << "Done." << std::endl;
std::cerr << " Done." << std::endl;
}