Commit fce4c781 by Francois Gygi

Fix and rewrite stress in XCPotential

Fix occupation numbers for odd number of occupied states
Fix sums in SCAN stress
parent ab3bc695
......@@ -44,9 +44,8 @@ class XCPotential
// rhototal_g_: total density (valence+core)
std::vector<std::vector<std::complex<double> > > rhototal_g_;
std::vector<std::vector<double> > vxctmp; // vxctmp[ispin][ir]
std::vector<std::complex<double> > tmpr; // tmpr[ir]
std::vector<std::complex<double> > tmp1, tmp2; // tmp1[ig], tmp2[ig]
std::vector<std::vector<double> > vxctmp; // vxctmp[ispin][ir]
std::vector<std::complex<double> > tmpr; // tmpr[ir]
double exc_, dxc_;
int nspin_;
......
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