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Merge pull request #577 from votca/sandipan_fix
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fix build on older gcc
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JensWehner authored Oct 25, 2020
2 parents 39fdfe6 + 96001ef commit a6cccd5
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Showing 5 changed files with 17 additions and 16 deletions.
1 change: 1 addition & 0 deletions CHANGELOG.rst
Original file line number Diff line number Diff line change
Expand Up @@ -73,6 +73,7 @@ Version 2021-dev
- Fixed boost test deprecation warnings (#569)
- Refactored CUDA-OpenMP integration (#571)
- improved kmc output (#574)
- fix build on Ubuntu 16.04 (#577)

Version 1.6.3 (released XX.08.20)
=================================
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10 changes: 5 additions & 5 deletions include/votca/xtp/molden.h
Original file line number Diff line number Diff line change
Expand Up @@ -49,20 +49,20 @@ class Molden {
private:
// clang-format off
Logger& _log;
std::array<Index,25> _multipliers={
std::array<Index,25> _multipliers={{
1, //s
1,1,1, //p
1,1,1,1,1, //d
1,1,1,1,1,-1,-1, //f
1,1,1,1,1,-1,-1,-1,-1 //g
};
std::array<Index, 25> _reorderList={
}};
std::array<Index, 25> _reorderList={{
0, //s
1,-1,0, //p
0,1,-1,2,-2, //d
0,1,-1,2,-2,3,-3, //f
0,1,-1,2,-2,3,-3,4,-4 //g
};
}};
// clang-format on
std::string _basisset_name;
std::string _aux_basisset_name;
Expand All @@ -80,4 +80,4 @@ class Molden {
} // namespace xtp
} // namespace votca

#endif // VOTCA_XTP_MOLDEN_WRITER_H
#endif // VOTCA_XTP_MOLDEN_WRITER_H
6 changes: 3 additions & 3 deletions include/votca/xtp/orbreorder.h
Original file line number Diff line number Diff line change
Expand Up @@ -50,13 +50,13 @@ class OrbReorder {
std::array<Index, 25> _reorder;
// clang-format off
// the ordering of the m quantumnumbers for every shell
std::array<Index, 25> _votcaOrder={
std::array<Index, 25> _votcaOrder={{
0, //s
0,-1,1, //p
0,-1,1,-2,2, //d
0,-1,1,-2,2,-3,3, //f
0,-1,1,-2,2,-3,3,-4,4 //g
};
}};
// clang-format on
OrbTranspositions _transpositions;

Expand All @@ -69,4 +69,4 @@ class OrbReorder {
} // namespace xtp
} // namespace votca

#endif // VOTCA_XTP_ORBREODER_H
#endif // VOTCA_XTP_ORBREODER_H
8 changes: 4 additions & 4 deletions src/libxtp/qmpackages/orca.h
Original file line number Diff line number Diff line change
Expand Up @@ -69,20 +69,20 @@ class Orca : public QMPackage {

private:
// clang-format off
std::array<Index,25> _multipliers={
std::array<Index,25> _multipliers={{
1, //s
1,1,1, //p
1,1,1,1,1, //d
1,1,1,1,1,-1,-1, //f
1,1,1,1,1,-1,-1,-1,-1 //g
};
std::array<Index, 25> _reorderList={
}};
std::array<Index, 25> _reorderList={{
0, //s
0, 1,-1, //p
0,1,-1,2,-2, //d
0,1,-1,2,-2,3,-3, //f
0,1,-1,2,-2,3,-3,4,-4 //g
};
}};

// clang-format on
std::string indent(const double& number);
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8 changes: 4 additions & 4 deletions src/libxtp/qmpackages/xtpdft.h
Original file line number Diff line number Diff line change
Expand Up @@ -78,20 +78,20 @@ class XTPDFT : public QMPackage {

private:
// clang-format off
std::array<Index,25> _multipliers={
std::array<Index,25> _multipliers={{
1, //s
1,1,1, //p
1,1,1,1,1, //d
1,1,1,1,1,1,1, //f
1,1,1,1,1,1,1,1,1 //g
};
std::array<Index,25> _reorderList={
}};
std::array<Index,25> _reorderList={{
0, //s
0,-1,1, //p
0,-1,1,-2,2, //d
0,-1,1,-2,2,-3,3, //f
0,-1,1,-2,2,-3,3,-4,4 //g
};
}};
// clang-format on

void WriteChargeOption() final { return; }
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