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一些小修改，应该不影响结果

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This commit is contained in:
陈浩南
2026-01-08 11:30:27 +08:00
parent 19736049c9
commit 4a85dcd402
1 changed files with 13 additions and 9 deletions
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22
src/fold.cpp
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@@ -11,15 +11,17 @@ void ufo::fold(std::string config_file)
auto fold = [] auto fold = []
( (
Eigen::Matrix3d super_cell_deformation,
Eigen::Vector3i super_cell_multiplier,
Eigen::Vector3d qpoint_in_reciprocal_primitive_cell_by_reciprocal_primitive_cell, Eigen::Vector3d qpoint_in_reciprocal_primitive_cell_by_reciprocal_primitive_cell,
Eigen::Matrix3d super_cell_transformation
) -> Eigen::Vector3d ) -> Eigen::Vector3d
{ {
/* /*
首先需要将 q 点坐标的单位转换为 ModifiedSuperCell 的格矢，可知： 首先需要将 q 点坐标的单位转换为 ModifiedSuperCell 的格矢，可知：
QpointByReciprocalModifiedSuperCell = SuperCellMultiplier * QpointByReciprocalPrimitiveCell; QpointByReciprocalModifiedSuperCell =
SuperCellMultiplier.cast<double>().asDiagonal() * QpointByReciprocalPrimitiveCell;
接下来考虑将 q 点坐标的单位转换为 SuperCell 的格矢 接下来考虑将 q 点坐标的单位转换为 SuperCell 的格矢
ModifiedSuperCell = SuperCellMultiplier * PrimativeCell; ModifiedSuperCell = SuperCellMultiplier.transpose() * PrimativeCell;
SuperCell = SuperCellDeformation * ModifiedSuperCell; SuperCell = SuperCellDeformation * ModifiedSuperCell;
ReciprocalModifiedSuperCell = ModifiedSuperCell.inverse().transpose(); ReciprocalModifiedSuperCell = ModifiedSuperCell.inverse().transpose();
ReciprocalSuperCell = SuperCell.inverse().transpose(); ReciprocalSuperCell = SuperCell.inverse().transpose();
@@ -28,17 +30,20 @@ void ufo::fold(std::string config_file)
整理可以得到: 整理可以得到:
QpointByReciprocalSuperCell = SuperCellDeformation * QpointByReciprocalModifiedSuperCell; QpointByReciprocalSuperCell = SuperCellDeformation * QpointByReciprocalModifiedSuperCell;
两个式子结合，可以得到： 两个式子结合，可以得到：
QpointByReciprocalSuperCell = SuperCellDeformation * SuperCellMultiplier * QpointByReciprocalPrimitiveCell; QpointByReciprocalSuperCell =
SuperCellDeformation * SuperCellMultiplier.cast<double>().asDiagonal() * QpointByReciprocalPrimitiveCell;
*/ */
auto qpoint_by_reciprocal_super_cell = auto qpoint_in_reciprocal_primitive_cell_by_reciprocal_super_cell =
( (
super_cell_transformation * qpoint_in_reciprocal_primitive_cell_by_reciprocal_primitive_cell super_cell_deformation * super_cell_multiplier.cast<double>().asDiagonal()
* qpoint_in_reciprocal_primitive_cell_by_reciprocal_primitive_cell
).eval(); ).eval();
/* /*
到目前为止，我们还没有移动过 q 点的坐标。现在，我们将它移动整数个 ReciprocalSuperCell，直到它落在超胞的倒格子中。 到目前为止，我们还没有移动过 q 点的坐标。现在，我们将它移动整数个 ReciprocalSuperCell，直到它落在超胞的倒格子中。
这等价于直接取 QpointByReciprocalSuperCell - QpointByReciprocalSuperCell.floor()。 这等价于直接取 QpointByReciprocalSuperCell - QpointByReciprocalSuperCell.floor()。
*/ */
return (qpoint_by_reciprocal_super_cell.array() - qpoint_by_reciprocal_super_cell.array().floor()).matrix(); return (qpoint_in_reciprocal_primitive_cell_by_reciprocal_super_cell.array()
- qpoint_in_reciprocal_primitive_cell_by_reciprocal_super_cell.array().floor()).matrix();
}; };
biu::Logger::Guard log(config_file); biu::Logger::Guard log(config_file);
@@ -46,7 +51,6 @@ void ufo::fold(std::string config_file)
for (const auto& qpoint : input.Qpoints) log.info("{} -> {}"_f for (const auto& qpoint : input.Qpoints) log.info("{} -> {}"_f
( (
qpoint, qpoint,
fold(qpoint, fold(input.SuperCellDeformation, input.SuperCellMultiplier, qpoint)
input.SuperCellDeformation * input.SuperCellMultiplier.cast<double>().asDiagonal())
)); ));
} }