mirror of
https://github.com/CHN-beta/ufo.git
synced 2024-10-22 19:58:44 +08:00
merge fold into main
This commit is contained in:
parent
81f9b732ad
commit
deb2ea03b5
@ -22,7 +22,7 @@ find_package(TBB REQUIRED)
|
||||
find_package(Matplot++ REQUIRED)
|
||||
find_path(ZPP_BITS_INCLUDE_DIR zpp_bits.h REQUIRED)
|
||||
|
||||
add_executable(ufo src/unfold.cpp src/plot.cpp src/main.cpp)
|
||||
add_executable(ufo src/fold.cpp src/unfold.cpp src/plot.cpp src/main.cpp)
|
||||
target_include_directories(ufo PRIVATE ${PROJECT_SOURCE_DIR}/include ${ZPP_BITS_INCLUDE_DIR})
|
||||
target_link_libraries(ufo PRIVATE
|
||||
yaml-cpp Eigen3::Eigen fmt::fmt concurrencpp::concurrencpp HighFive_HighFive TBB::tbb Matplot++::matplot)
|
||||
|
98
fold.cpp
98
fold.cpp
@ -1,98 +0,0 @@
|
||||
# include <iostream>
|
||||
# include <array>
|
||||
# include <numbers>
|
||||
# include <numeric>
|
||||
# include <fstream>
|
||||
# include <optional>
|
||||
# include <array>
|
||||
# include <utility>
|
||||
# include <yaml-cpp/yaml.h>
|
||||
# include <eigen3/Eigen/Dense>
|
||||
# include <concurrencpp/concurrencpp.h>
|
||||
# include <fmt/format.h>
|
||||
|
||||
using namespace std::literals;
|
||||
|
||||
// 计算单胞中的 q 点在超胞中的对应
|
||||
|
||||
struct Input
|
||||
{
|
||||
// 单胞的三个格矢,每行表示一个格矢的坐标,单位为埃
|
||||
Eigen::Matrix3d PrimativeCell;
|
||||
// 单胞到超胞的格矢转换时用到的矩阵
|
||||
Eigen::Vector<unsigned, 3> SuperCellMultiplier;
|
||||
Eigen::Matrix<double, 3, 3> SuperCellDeformation;
|
||||
|
||||
// Q 点的坐标,单位为单胞的倒格矢
|
||||
std::vector<Eigen::Vector3d> QPointData;
|
||||
};
|
||||
template<> struct YAML::convert<Input> { static bool decode(const Node& node, Input& input); };
|
||||
|
||||
struct Output
|
||||
{
|
||||
// Q 点的坐标,单位为超胞的倒格矢
|
||||
std::vector<Eigen::Vector3d> QPointData;
|
||||
};
|
||||
|
||||
int main(int argc, char** argv)
|
||||
{
|
||||
if (argc != 3)
|
||||
throw std::runtime_error("Usage: " + std::string(argv[0]) + " input.yaml output.yaml");
|
||||
|
||||
auto input = YAML::LoadFile(argv[1]).as<Input>();
|
||||
Output output;
|
||||
|
||||
for (auto qpoint_by_reciprocal_primative_cell : input.QPointData)
|
||||
{
|
||||
// 计算出这个 q 点的绝对坐标, 再计算出它相对于超胞倒格子的相对坐标. 将这个结果取小数部分, 就得到了 meta qpoint 的坐标(相对于超胞倒格子)
|
||||
std::cout << "PrimativeCell:\n" << input.PrimativeCell << "\n";
|
||||
auto reciprocal_primative_cell = input.PrimativeCell.inverse().transpose();
|
||||
std::cout << "reciprocal_primative_cell:\n" << reciprocal_primative_cell << "\n";
|
||||
auto qpoint = (qpoint_by_reciprocal_primative_cell.transpose() * reciprocal_primative_cell).transpose();
|
||||
std::cout << "qpoint:\n" << qpoint << "\n";
|
||||
auto reciprocal_super_cell = (input.SuperCellDeformation * input.SuperCellMultiplier.cast<double>().asDiagonal()
|
||||
* input.PrimativeCell).inverse().transpose();
|
||||
std::cout << "reciprocal_super_cell:\n" << reciprocal_super_cell << "\n";
|
||||
auto qpoint_by_reciprocal_super_cell = (qpoint.transpose() * reciprocal_super_cell.inverse()).transpose();
|
||||
std::cout << "qpoint_by_reciprocal_super_cell:\n" << qpoint_by_reciprocal_super_cell << "\n";
|
||||
auto meta_qpoint_by_reciprocal_super_cell = [&]
|
||||
{ auto _ = qpoint_by_reciprocal_super_cell.array(); return _ - _.floor(); }();
|
||||
std::cout << "meta_qpoint_by_reciprocal_super_cell:\n" << meta_qpoint_by_reciprocal_super_cell << "\n";
|
||||
output.QPointData.push_back(meta_qpoint_by_reciprocal_super_cell);
|
||||
}
|
||||
|
||||
std::ofstream(argv[2]) << [&]
|
||||
{
|
||||
std::stringstream print;
|
||||
print << "QPointData:\n";
|
||||
for (auto& qpoint: output.QPointData)
|
||||
print << fmt::format(" - [ {:.3f}, {:.3f}, {:.3f} ]\n", qpoint(0), qpoint(1), qpoint(2));
|
||||
return print.str();
|
||||
}();
|
||||
}
|
||||
|
||||
bool YAML::convert<Input>::decode(const Node& node, Input& input)
|
||||
{
|
||||
for (unsigned i = 0; i < 3; i++)
|
||||
for (unsigned j = 0; j < 3; j++)
|
||||
input.PrimativeCell(i, j) = node["lattice"][i][j].as<double>();
|
||||
|
||||
input.SuperCellMultiplier.setZero();
|
||||
for (unsigned i = 0; i < 3; i++)
|
||||
input.SuperCellMultiplier(i) = node["SuperCellMultiplier"][i].as<int>();
|
||||
|
||||
for (unsigned i = 0; i < 3; i++)
|
||||
for (unsigned j = 0; j < 3; j++)
|
||||
input.SuperCellDeformation(i, j) = node["SuperCellDeformation"][i][j].as<double>();
|
||||
|
||||
auto points = node["points"].as<std::vector<std::vector<double>>>();
|
||||
|
||||
input.QPointData.resize(points.size());
|
||||
for (unsigned i = 0; i < points.size(); i++)
|
||||
{
|
||||
for (unsigned j = 0; j < 3; j++)
|
||||
input.QPointData[i](j) = points[i][j];
|
||||
}
|
||||
|
||||
return true;
|
||||
}
|
33
include/ufo/fold.hpp
Normal file
33
include/ufo/fold.hpp
Normal file
@ -0,0 +1,33 @@
|
||||
# pragma once
|
||||
# include <ufo/solver.hpp>
|
||||
|
||||
namespace ufo
|
||||
{
|
||||
class FoldSolver : public Solver
|
||||
{
|
||||
public:
|
||||
struct InputType
|
||||
{
|
||||
Eigen::Matrix3d PrimativeCell;
|
||||
Eigen::Vector<unsigned, 3> SuperCellMultiplier;
|
||||
std::optional<Eigen::Matrix<double, 3, 3>> SuperCellDeformation;
|
||||
std::vector<Eigen::Vector3d> Qpoints;
|
||||
std::string OutputFilename;
|
||||
|
||||
InputType(std::string config_file);
|
||||
};
|
||||
struct OutputType
|
||||
{
|
||||
std::vector<Eigen::Vector3d> QPoints;
|
||||
void write(std::string filename) const;
|
||||
};
|
||||
protected:
|
||||
InputType Input_;
|
||||
std::optional<OutputType> Output_;
|
||||
public:
|
||||
FoldSolver(std::string config_file);
|
||||
FoldSolver& operator()() override;
|
||||
static Eigen::Vector3d fold(Eigen::Vector3d qpoint, Eigen::Vector<unsigned, 3> super_cell_multiplier,
|
||||
std::optional<Eigen::Matrix<double, 3, 3>> super_cell_deformation);
|
||||
};
|
||||
}
|
87
src/fold.cpp
Normal file
87
src/fold.cpp
Normal file
@ -0,0 +1,87 @@
|
||||
# include <ufo/fold.hpp>
|
||||
|
||||
namespace ufo
|
||||
{
|
||||
FoldSolver::InputType::InputType(std::string config_file)
|
||||
{
|
||||
auto input = YAML::LoadFile(config_file);
|
||||
for (unsigned i = 0; i < 3; i++)
|
||||
for (unsigned j = 0; j < 3; j++)
|
||||
PrimativeCell(i, j) = input["PrimativeCell"][i][j].as<double>();
|
||||
for (unsigned i = 0; i < 3; i++)
|
||||
SuperCellMultiplier(i) = input["SuperCellMultiplier"][i].as<unsigned>();
|
||||
if (input["SuperCellDeformation"])
|
||||
{
|
||||
SuperCellDeformation.emplace();
|
||||
for (unsigned i = 0; i < 3; i++)
|
||||
for (unsigned j = 0; j < 3; j++)
|
||||
(*SuperCellDeformation)(i, j) = input["SuperCellDeformation"][i][j].as<double>();
|
||||
}
|
||||
for (auto& qpoint : input["Qpoints"].as<std::vector<std::vector<double>>>())
|
||||
Qpoints.push_back(Eigen::Vector3d
|
||||
{{qpoint.at(0)}, {qpoint.at(1)}, {qpoint.at(2)}});
|
||||
OutputFilename = input["OutputFilename"].as<std::string>();
|
||||
}
|
||||
void FoldSolver::OutputType::write(std::string filename) const
|
||||
{
|
||||
std::ofstream(filename) << [&]
|
||||
{
|
||||
std::stringstream print;
|
||||
print << "QPoints:\n";
|
||||
for (auto& qpoint : QPoints)
|
||||
print << fmt::format(" - [ {:.8f}, {:.8f}, {:.8f} ]\n", qpoint(0), qpoint(1), qpoint(2));
|
||||
return print.str();
|
||||
}();
|
||||
}
|
||||
|
||||
FoldSolver::FoldSolver(std::string config_file) : Input_(config_file) {}
|
||||
FoldSolver& FoldSolver::operator()()
|
||||
{
|
||||
if (!Output_)
|
||||
{
|
||||
Output_.emplace();
|
||||
for (auto& qpoint : Input_.Qpoints)
|
||||
Output_->QPoints.push_back(fold
|
||||
(
|
||||
qpoint, Input_.SuperCellMultiplier,
|
||||
Input_.SuperCellDeformation
|
||||
));
|
||||
}
|
||||
Output_->write(Input_.OutputFilename);
|
||||
return *this;
|
||||
}
|
||||
|
||||
Eigen::Vector3d FoldSolver::fold
|
||||
(
|
||||
Eigen::Vector3d qpoint, Eigen::Vector<unsigned, 3> super_cell_multiplier,
|
||||
std::optional<Eigen::Matrix<double, 3, 3>> super_cell_deformation
|
||||
)
|
||||
{
|
||||
// 首先需要将 q 点转移到超胞的倒格子中
|
||||
// 将 q 点坐标扩大, 然后取小数部分, 就可以了
|
||||
auto qpoint_by_reciprocal_modified_super_cell = super_cell_multiplier.cast<double>().asDiagonal() * qpoint;
|
||||
auto qpoint_in_reciprocal_modified_super_cell_by_reciprocal_modified_super_cell =
|
||||
(qpoint_by_reciprocal_modified_super_cell.array() - qpoint_by_reciprocal_modified_super_cell.array().floor())
|
||||
.matrix();
|
||||
if (!super_cell_deformation)
|
||||
return qpoint_in_reciprocal_modified_super_cell_by_reciprocal_modified_super_cell;
|
||||
/*
|
||||
对 q 点平移数个 SupreCell, 直到它落在超胞的倒格子中
|
||||
这等价于直接将 q 点坐标用 SuperCell 的倒格子表示, 然后取小数部分.
|
||||
ModifiedSuperCell = SuperCellMultiplier * PrimativeCell
|
||||
SuperCell = SuperCellDeformation * ModifiedSuperCell
|
||||
ReciprocalModifiedSuperCell = ModifiedSuperCell.inverse().transpose()
|
||||
ReciprocalSuperCell = SuperCell.inverse().transpose()
|
||||
Qpoint = QpointByReciprocalModifiedSuperCell.transpose() * ReciprocalModifiedSuperCell
|
||||
Qpoint = QpointByReciprocalSuperCell.transpose() * ReciprocalSuperCell
|
||||
整理可以得到:
|
||||
QpointByReciprocalSuperCell = SuperCellDeformation * QpointByReciprocalModifiedSuperCell
|
||||
*/
|
||||
auto qpoint_in_reciprocal_modified_super_cell_by_reciprocal_super_cell =
|
||||
(*super_cell_deformation * qpoint_in_reciprocal_modified_super_cell_by_reciprocal_modified_super_cell).eval();
|
||||
auto qpoint_in_reciprocal_super_cell_by_reciprocal_super_cell =
|
||||
qpoint_in_reciprocal_modified_super_cell_by_reciprocal_super_cell.array()
|
||||
- qpoint_in_reciprocal_modified_super_cell_by_reciprocal_super_cell.array().floor();
|
||||
return qpoint_in_reciprocal_super_cell_by_reciprocal_super_cell;
|
||||
}
|
||||
}
|
@ -1,10 +1,14 @@
|
||||
# include <ufo/fold.hpp>
|
||||
# include <ufo/unfold.hpp>
|
||||
# include <ufo/plot.hpp>
|
||||
|
||||
int main(int argc, const char** argv)
|
||||
{
|
||||
if (argc != 3)
|
||||
throw std::runtime_error(fmt::format("Usage: {} task config.yaml", argv[0]));
|
||||
if (argv[1] == std::string("unfold"))
|
||||
if (argv[1] == std::string("fold"))
|
||||
ufo::FoldSolver{argv[2]}();
|
||||
else if (argv[1] == std::string("unfold"))
|
||||
ufo::UnfoldSolver{argv[2]}();
|
||||
else if (argv[1] == std::string("plot"))
|
||||
ufo::PlotSolver{argv[2]}();
|
||||
|
27
test.cpp
27
test.cpp
@ -1,27 +0,0 @@
|
||||
# include <eigen3/Eigen/Dense>
|
||||
# include <zpp_bits.h>
|
||||
# include <span>
|
||||
# include <iostream>
|
||||
# include <vector>
|
||||
|
||||
namespace Eigen
|
||||
{
|
||||
constexpr auto serialize(auto & archive, Eigen::Matrix3d& matrix)
|
||||
{
|
||||
return archive(std::span<double, 9>(matrix.data(), 9));
|
||||
}
|
||||
constexpr auto serialize(auto & archive, const Eigen::Matrix3d& matrix)
|
||||
{
|
||||
return archive(std::span<const double, 9>(matrix.data(), 9));
|
||||
}
|
||||
}
|
||||
|
||||
int main()
|
||||
{
|
||||
auto [data, in, out] = zpp::bits::data_in_out();
|
||||
std::vector<Eigen::Matrix3d> PrimativeCell = { Eigen::Matrix3d::Identity() };
|
||||
out(PrimativeCell).or_throw();
|
||||
std::vector<Eigen::Matrix3d> PrimativeCell2;
|
||||
in(PrimativeCell2).or_throw();
|
||||
std::cout << PrimativeCell2[0] << std::endl;
|
||||
}
|
Loading…
Reference in New Issue
Block a user