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try to fix bug

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This commit is contained in:
陈浩南 2023-09-28 11:04:28 +08:00
parent 3f16f0b930
commit 224ff628ef
1 changed files with 2 additions and 1 deletions
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include/ufo/ufo.impl.hpp
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@ -95,8 +95,9 @@ inline Input::Input(std::string filename)
for (unsigned i = 0; i < points.size(); i++)
for (unsigned j = 0; j < 3; j++)
atom_position_to_super_cell(i, j) = points[i]["coordinates"][j].as<double>();
auto super_cell = SuperCellDeformation.value_or(Eigen::Matrix3d::Identity())
Eigen::Matrix3d super_cell = SuperCellDeformation.value_or(Eigen::Matrix3d::Identity())
* SuperCellMultiplier.cast<double>().asDiagonal() * PrimativeCell;
std::cout << "SuperCell:\n" << super_cell << std::endl;
AtomPosition = atom_position_to_super_cell * super_cell;
}
if (QPointDataInputFile.Format == "yaml")