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fix phonopy hdf5 reading bug

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陈浩南 2023-09-25 16:06:10 +08:00
parent 9bae1a7433
commit b535d9bc27
1 changed files with 1 additions and 1 deletions
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2
main.cpp
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@ -400,7 +400,7 @@ Input::Input(std::string yaml_file, std::optional<std::string> hdf5_file)
for (unsigned l = 0; l < AtomPosition.rows(); l++)
for (unsigned m = 0; m < 3; m++)
eigenvectors(l, m)
= eigenvector_vector[i][j][k][l * 3 + m].r + eigenvector_vector[i][j][k][l * 3 + m].i * 1i;
= eigenvector_vector[i][j][l * 3 + m][k].r + eigenvector_vector[i][j][l * 3 + m][k].i * 1i;
QPointData[i * size[1] + j].ModeData[k].AtomMovement = eigenvectors / eigenvectors.norm();
}
}