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orca coordinate precision #638

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Jan 14, 2021
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orca coordinate precision #638

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c1f9a6d
orca coordinate precision
JensWehner Jan 14, 2021
ef9e500
Update CHANGELOG.rst
votca-bot Jan 14, 2021
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2 changes: 2 additions & 0 deletions CHANGELOG.rst
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Expand Up @@ -4,6 +4,8 @@ For more detailed information about the changes see the history of the
Version 2022-dev
===============

- Updated coordinate precision (#638)

Version 2021-dev
===============

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6 changes: 3 additions & 3 deletions src/libxtp/qmpackages/orca.cc
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Expand Up @@ -108,10 +108,10 @@ void Orca::WriteCoordinates(std::ofstream& inp_file,
for (const QMAtom& atom : qmatoms) {
Eigen::Vector3d pos = atom.getPos() * tools::conv::bohr2ang;
inp_file << setw(3) << atom.getElement() << setw(12)
<< setiosflags(ios::fixed) << setprecision(5) << pos.x()
<< setw(12) << setiosflags(ios::fixed) << setprecision(5)
<< setiosflags(ios::fixed) << setprecision(6) << pos.x()
<< setw(12) << setiosflags(ios::fixed) << setprecision(6)
<< pos.y() << setw(12) << setiosflags(ios::fixed)
<< setprecision(5) << pos.z() << endl;
<< setprecision(6) << pos.z() << endl;
}
inp_file << "* \n" << endl;
return;
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