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clean up

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This commit is contained in:
陈浩南
2024-12-03 18:14:40 +08:00
parent bf3c8430ed
commit 0c073b73b5
2 changed files with 14 additions and 49 deletions
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61
src/project-to-mode.cpp
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@@ -38,25 +38,19 @@ void ufo::project_to_mode(std::string config_file)
auto primative_basis = [&]
{
biu::Logger::Guard log;
std::vector<Eigen::VectorXcd> basis((config.PrimativeCellBasisNumber.array() * 2 - 1).prod());
std::vector<Eigen::VectorXcd> basis(config.PrimativeCellBasisNumber.array().prod());
for (auto [xyz_of_basis, i_of_basis]
: biu::sequence
(
(-config.PrimativeCellBasisNumber.cast<int>().array() + 1).matrix().eval(),
config.PrimativeCellBasisNumber.cast<int>().eval()
))
: biu::sequence(config.PrimativeCellBasisNumber.cast<int>().eval()))
{
// 波矢就是 xyz_of_basis, 单位为单胞的倒格矢
// 将它的单位转换成埃^-1
Eigen::Vector3cd wavevector = input.Primative.Cell.inverse() * xyz_of_basis.cast<double>();
auto wavevector = input.Primative.Cell.inverse() * xyz_of_basis.cast<double>();
log.debug("xyz_of_basis: {}"_f(xyz_of_basis));
log.debug("wavevector: {:.3f}"_f(fmt::join(wavevector, ", ")));
// 将原子坐标单位也转换为埃
Eigen::MatrixX3d atom_position = input.Primative.AtomPosition * input.Primative.Cell;
log.debug("first atom: {}"_f(atom_position.row(0)));
auto atom_position = input.Primative.AtomPosition * input.Primative.Cell;
// 计算基矢
basis[i_of_basis] = (2i * std::numbers::pi_v<double> * (atom_position * wavevector)).array().exp();
if (i_of_basis == 1) log.debug("basis: {}"_f(basis[i_of_basis]));
}
return basis;
}();
@@ -64,7 +58,7 @@ void ufo::project_to_mode(std::string config_file)
auto super_basis = [&]
{
biu::Logger::Guard log;
std::vector<Eigen::VectorXcd> basis((config.PrimativeCellBasisNumber.array() * 2 - 1).prod());
std::vector<Eigen::VectorXcd> basis(config.PrimativeCellBasisNumber.array().prod());
auto diff_of_sub_qpoint_by_reciprocal_modified_super_cell = [&]
{
for
@@ -78,30 +72,24 @@ void ufo::project_to_mode(std::string config_file)
log.debug("diff_of_sub_qpoint_by_reciprocal_modified_super_cell: {}"_f
(diff_of_sub_qpoint_by_reciprocal_modified_super_cell));
for (auto [xyz_of_basis, i_of_basis]
: biu::sequence
(
(-config.PrimativeCellBasisNumber.cast<int>().array() + 1).matrix().eval(),
config.PrimativeCellBasisNumber.cast<int>().eval()
))
: biu::sequence(config.PrimativeCellBasisNumber.cast<int>().eval()))
{
// 计算波矢, 单位为单胞的倒格矢
Eigen::Vector3cd wavevector_by_reciprocal_primative_cell = xyz_of_basis.cast<double>()
auto wavevector_by_reciprocal_primative_cell = xyz_of_basis.cast<double>()
+ input.Super.CellMultiplier.cast<double>().cwiseInverse().asDiagonal()
* diff_of_sub_qpoint_by_reciprocal_modified_super_cell.cast<double>();
// 将单位转换为埃^-1
Eigen::Vector3cd wavevector = input.Primative.Cell.inverse() * wavevector_by_reciprocal_primative_cell;
auto wavevector = input.Primative.Cell.inverse() * wavevector_by_reciprocal_primative_cell;
log.debug("wavevector: {}"_f(wavevector));
// 将原子坐标单位也转换为埃
Eigen::MatrixX3d atom_position = input.Super.AtomPosition
* (input.Super.CellDeformation * input.Super.CellMultiplier.cast<double>().asDiagonal() * input.Primative.Cell);
log.debug("first atom: {}"_f(atom_position.row(0)));
// 如果在制作模型的过程中，原子有移动过，需要减掉这个移动
if (input.Super.AtomTranslation)
atom_position -= (input.Super.AtomTranslation.value_or(std::array{0., 0., 0.}) | biu::toEigen<>)
.transpose().replicate(atom_position.rows(), 1);
// 计算基矢
basis[i_of_basis] =
(
2i * std::numbers::pi_v<double> *
((atom_position - (input.Super.AtomTranslation.value_or(std::array<double, 3>{0, 0, 0}) | biu::toEigen<>).transpose().replicate(atom_position.rows(), 1) ) * wavevector)
).array().exp();
if (i_of_basis == 1) log.debug("basis: {}"_f(basis[i_of_basis]));
basis[i_of_basis] = (2i * std::numbers::pi_v<double> * (atom_position * wavevector)).array().exp();
}
return basis;
}();
@@ -117,19 +105,6 @@ void ufo::project_to_mode(std::string config_file)
| biu::toEigen<>;
})
| ranges::to_vector;
log.debug("primitive_projection_coefficient: {}"_f(nameof::nameof_full_type<decltype(primative_projection_coefficient)>()));
for (auto i_of_primative_mode : std::views::iota(0u, primative_projection_coefficient.size()))
for (auto i_of_direction : std::array{0, 1, 2})
{
if (i_of_primative_mode != 0 && i_of_primative_mode != 11) continue;
log.debug("primitive mode: {} {} {:.3f}"_f
(i_of_primative_mode, i_of_direction, fmt::join(primative_projection_coefficient[i_of_primative_mode].col(i_of_direction).array().abs(), ", ")));
log.debug("primitive mode: {} {} {:.3f}"_f
(i_of_primative_mode, i_of_direction, fmt::join(primative_projection_coefficient[i_of_primative_mode].col(i_of_direction).array().arg(), ", ")));
}
log.debug("primitive 0 {}"_f(primative_projection_coefficient[0].col(2).transpose().conjugate() * primative_projection_coefficient[0].col(2)));
log.debug("primitive 11 {}"_f(primative_projection_coefficient[11].col(2).transpose().conjugate() * primative_projection_coefficient[11].col(2)));
log.debug("0 x 11 {}"_f(primative_projection_coefficient[11].col(2).transpose().conjugate() * primative_projection_coefficient[0].col(2)));
auto super_projection_coefficient =
input.Super.Qpoint[config.SuperQpointIndex].Mode
| ranges::views::transform([&](const auto& mode)
@@ -141,16 +116,6 @@ void ufo::project_to_mode(std::string config_file)
| biu::toEigen<>;
})
| ranges::to_vector;
log.debug("super 2 x primitive 0 {}"_f(super_projection_coefficient[2].col(2).transpose().conjugate() * primative_projection_coefficient[0].col(2)));
log.debug("super 2 x primitive 11 {}"_f(super_projection_coefficient[2].col(2).transpose().conjugate() * primative_projection_coefficient[11].col(2)));
log.debug("super 2 x super 2 {}"_f(super_projection_coefficient[2].col(2).transpose().conjugate() * super_projection_coefficient[2].col(2)));
for (auto i_of_direction : std::array{0, 1, 2})
{
log.debug("super mode: 2 {} {:.3f}"_f
(i_of_direction, fmt::join(super_projection_coefficient[2].col(i_of_direction).array().abs(), ", ")));
log.debug("super mode: 2 {} {:.3f}"_f
(i_of_direction, fmt::join(super_projection_coefficient[2].col(i_of_direction).array().arg(), ", ")));
}
// 将它们互相投影，得到结果
for (auto [i_of_super_mode, super_mode] : ranges::views::enumerate(super_projection_coefficient))
{

2
test/project-to-mode/config.yaml
View File

@@ -1,4 +1,4 @@
PrimativeCellBasisNumber: [ 4, 4, 4 ]
PrimativeCellBasisNumber: [ 8, 8, 8 ]
SuperQpointIndex: 0
SubQpointIndex: 0
PrimativeQpointIndex: 0