Commit 72caf01c by Francois Gygi

Add factor 0.5 in upf2qso.C for consistency of energy units

This change is not strictly necessary since vnl and d_ij are
normalized in the same way in the upf file. It is made for
consistency with the rest of the program.
parent a52c9669
......@@ -159,7 +159,7 @@ void skipln(void)
}
////////////////////////////////////////////////////////////////////////////////
const string release="1.7";
const string release="1.8";
int main(int argc, char** argv)
{
......@@ -1572,11 +1572,9 @@ int main(int argc, char** argv)
// note: upf_vnl contains r*projector
// See UPF documentation at http://www.quantum-espresso.org/
// pseudopotentials/unified-pseudopotential-format
// note: the projector normalization convention is the same as the one
// adopted in the UPF 2 file
assert(f.size()>=upf_vnl[j].size());
for ( int i = 0; i < upf_vnl[j].size(); i++ )
f[i] = upf_vnl[j][i];
f[i] = 0.5 * upf_vnl[j][i];
int n = f.size();
int bcnat_left = 1;
......@@ -1694,7 +1692,7 @@ int main(int argc, char** argv)
int ij = i + j*upf_nproj;
cout << "<d_ij l=\"" << l << "\""
<< " i=\"" << i-ibase+1 << "\" j=\"" << j-jbase+1
<< "\"> " << setprecision(10) << upf_d[ij] << " </d_ij>"
<< "\"> " << setprecision(10) << 0.5*upf_d[ij] << " </d_ij>"
<< endl;
}
}
......
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