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another way to work around

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陈浩南 2023-09-28 11:19:14 +08:00
parent 8e1f5e734c
commit 523a4b7e4c
1 changed files with 2 additions and 2 deletions
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include/ufo/ufo.impl.hpp
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@ -95,8 +95,8 @@ inline Input::Input(std::string filename)
for (unsigned i = 0; i < points.size(); i++) for (unsigned i = 0; i < points.size(); i++)
for (unsigned j = 0; j < 3; j++) for (unsigned j = 0; j < 3; j++)
atom_position_to_super_cell(i, j) = points[i]["coordinates"][j].as<double>(); atom_position_to_super_cell(i, j) = points[i]["coordinates"][j].as<double>();
auto super_cell = SuperCellDeformation.value_or(Eigen::Matrix3d::Identity()) auto super_cell = (SuperCellDeformation.value_or(Eigen::Matrix3d::Identity())
* SuperCellMultiplier.cast<double>().asDiagonal() * PrimativeCell; * SuperCellMultiplier.cast<double>().asDiagonal() * PrimativeCell).eval();
AtomPosition = atom_position_to_super_cell * super_cell; AtomPosition = atom_position_to_super_cell * super_cell;
} }
if (QPointDataInputFile.Format == "yaml") if (QPointDataInputFile.Format == "yaml")