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unfold 计算反折叠后的 Q 点位置时, 不需要 PrimativeCell

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陈浩南 2023-10-06 20:58:27 +08:00
parent deb2ea03b5
commit e60054579e
2 changed files with 20 additions and 17 deletions
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1
include/ufo/unfold.hpp
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@ -159,7 +159,6 @@ namespace ufo
OutputType construct_output
(
const decltype(InputType::PrimativeCell)& primative_cell,
const decltype(InputType::SuperCellMultiplier)& super_cell_multiplier,
const decltype(InputType::SuperCellDeformation)& super_cell_deformation,
const std::vector<std::reference_wrapper<const decltype

36
src/unfold.cpp
View File

@ -333,7 +333,7 @@ namespace ufo
}
Output_ = construct_output
(
Input_.PrimativeCell, Input_.SuperCellMultiplier,
Input_.SuperCellMultiplier,
Input_.SuperCellDeformation, qpoint, frequency, projection_coefficient
);
std::clog << "Done." << std::endl;
@ -415,7 +415,6 @@ namespace ufo
UnfoldSolver::OutputType UnfoldSolver::construct_output
(
const decltype(InputType::PrimativeCell)& primative_cell,
const decltype(InputType::SuperCellMultiplier)& super_cell_multiplier,
const decltype(InputType::SuperCellDeformation)& super_cell_deformation,
const std::vector<std::reference_wrapper<const decltype
@ -429,13 +428,13 @@ namespace ufo
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
// 需要首先将 q 点平移数个周期, 进入不包含 SuperCellDeformation 的超胞 (称为 ModifiedSupreCell) 的倒格子中
auto qpoint_by_reciprocal_modified_super_cell_in_reciprocal_modified_super_cell
= !super_cell_deformation ? qpoint[i_of_qpoint].get() : [&]
{
auto current_qpoint = qpoint[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.
// 计算这个 q 点以 reciprocal_modified_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.
// 如果这个坐标小于 0, 则打这个坐标的相反数分.
// 如果这个坐标大于 1, 则打这个坐标减去 1 的分.
@ -485,17 +484,22 @@ namespace ufo
: triplet_sequence(super_cell_multiplier))
{
auto& _ = output.QPointData.emplace_back();
auto reciprocal_modified_super_cell =
(super_cell_multiplier.cast<double>().asDiagonal() * primative_cell).inverse().transpose();
// sub qpoint 的坐标，单位为埃^-1
auto sub_qpoint = ((xyz_of_diff_of_sub_qpoint_by_reciprocal_modified_super_cell.cast<double>()
+ qpoint_by_reciprocal_modified_super_cell_in_modified_reciprocal_super_cell)
.transpose() * reciprocal_modified_super_cell).transpose();
// 将坐标转换为相对于单胞的倒格矢的坐标并写入
// 由 sub_qpoint.transpose() = sub_qpoint_by_reciprocal_primative_cell.transpose()
// * PrimativeCell.transpose().inverse()
// 得到 sub_qpoint_by_reciprocal_primative_cell = PrimativeCell * sub_qpoint
_.QPoint = primative_cell * sub_qpoint;
/*
SubQpointByReciprocalModifiedSuperCell = XyzOfDiffOfSubQpointByReciprocalModifiedSuperCell +
QpointInReciprocalModifiedSuperCellByReciprocalModifiedSuperCell;
SubQpoint = SubQpointByReciprocalModifiedSuperCell.transpose() * ReciprocalModifiedSuperCell;
SubQpoint = SubQpointByReciprocalPrimativeCell.transpose() * ReciprocalPrimativeCell;
ReciprocalModifiedSuperCell = ModifiedSuperCell.inverse().transpose();
ReciprocalPrimativeCell = PrimativeCell.inverse().transpose();
ModifiedSuperCell = SuperCellMultiplier.asDiagonal() * PrimativeCell;
整理可以得到:
SubQpointByReciprocalPrimativeCell = SuperCellMultiplier.asDiagonal().inverse() *
(XyzOfDiffOfSubQpointByReciprocalModifiedSuperCell +
QpointInReciprocalModifiedSuperCellByReciprocalModifiedSuperCell);
*/
_.QPoint = super_cell_multiplier.cast<double>().cwiseInverse().asDiagonal()
* (xyz_of_diff_of_sub_qpoint_by_reciprocal_modified_super_cell.cast<double>()
+ qpoint_by_reciprocal_modified_super_cell_in_reciprocal_modified_super_cell);
_.Source = qpoint[i_of_qpoint];
_.SourceIndex_ = i_of_qpoint;
for (unsigned i_of_mode = 0; i_of_mode < frequency[i_of_qpoint].size(); i_of_mode++)