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fix

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This commit is contained in:
陈浩南 2023-10-05 20:32:45 +08:00
parent 507338cca2
commit 7590a2fb4a
3 changed files with 12 additions and 11 deletions
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2
.gitignore vendored
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@ -7,4 +7,4 @@ out.yaml
.cache
build/
test/*
!test/14.2.2.yaml
!test/14.2.2.unfold.yaml

21
src/unfold.cpp
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@ -318,7 +318,7 @@ namespace ufo
(*Basis_, mode_data, number_of_finished_modes);
number_of_finished_modes = mode_data.size();
print_thread.join();
std::clog << "\rCalculating projection coefficient... Done." << std::endl;
std::clog << "\33[2K\rCalculating projection coefficient... Done." << std::endl;
std::clog << "Constructing output... " << std::flush;
std::vector<std::reference_wrapper<const decltype(InputType::QPointDataType::QPoint)>> qpoint;
@ -389,8 +389,8 @@ namespace ufo
// 对每个模式并行
std::transform
(
std::execution::par, mode_data.begin(), mode_data.end(), projection_coefficient.begin(),
[&](const auto& mode_data)
std::execution::par, mode_data.begin(), mode_data.end(),
projection_coefficient.begin(), [&](const auto& mode_data)
{
// 这里, mode_data 和 projection_coefficient 均指对应于一个模式的数据
std::vector<double> projection_coefficient(basis.size());
@ -426,14 +426,14 @@ namespace ufo
)
{
OutputType output;
for (unsigned i_of_qpoint = 0, num_of_mode_in_all_qpoint = 0; i_of_qpoint < qpoint.size(); i_of_qpoint++)
for (unsigned i_of_qpoint = 0, num_of_mode_manipulated = 0; i_of_qpoint < qpoint.size(); i_of_qpoint++)
{
// 当 SuperCellDeformation 不是单位矩阵时, input.QPointData[i_of_qpoint].QPoint 不一定在 reciprocal_primative_cell 中
// 需要首先将 q 点平移数个周期, 进入不包含 SuperCellDeformation 的超胞的倒格子中
auto qpoint_by_reciprocal_modified_super_cell_in_modified_reciprocal_super_cell
= !super_cell_deformation ? qpoint[i_of_qpoint].get() : [&]
= !super_cell_deformation ? qpoint.at(i_of_qpoint).get() : [&]
{
auto current_qpoint = qpoint[i_of_qpoint].get();
auto current_qpoint = qpoint.at(i_of_qpoint).get();
// 给一个 q 点打分
// 计算这个 q 点以 modified_reciprocal_supre_cell 为单位的坐标, 依次考虑每个维度, 总分为每个维度之和.
// 如果这个坐标大于 0 小于 1, 则打 0 分.
@ -496,15 +496,16 @@ namespace ufo
// * PrimativeCell.transpose().inverse()
// 得到 sub_qpoint_by_reciprocal_primative_cell = PrimativeCell * sub_qpoint
_.QPoint = primative_cell * sub_qpoint;
_.Source = qpoint[i_of_qpoint];
_.Source = qpoint.at(i_of_qpoint);
_.SourceIndex_ = i_of_qpoint;
for (unsigned i_of_mode = 0; i_of_mode < frequency[i_of_qpoint].size(); i_of_mode++, num_of_mode_in_all_qpoint++)
for (unsigned i_of_mode = 0; i_of_mode < frequency.at(i_of_qpoint).size(); i_of_mode++)
{
auto& __ = _.ModeData.emplace_back();
__.Frequency = frequency[i_of_qpoint][i_of_mode];
__.Weight = projection_coefficient[num_of_mode_in_all_qpoint][i_of_sub_qpoint];
__.Frequency = frequency.at(i_of_qpoint).at(i_of_mode);
__.Weight = projection_coefficient.at(num_of_mode_manipulated + i_of_mode).at(i_of_sub_qpoint);
}
}
num_of_mode_manipulated += frequency.at(i_of_qpoint).size();
}
return output;
}

0
test/14.2.2.yaml → test/14.2.2.unfold.yaml
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