...
 
Commits (3)
......@@ -294,7 +294,8 @@ void EnergyFunctional::update_vhxc(bool compute_stress, bool update_vh,
sum -= real(conj(vxc_g[0])*rh[0]);
double tsum = 0.0;
MPI_Allreduce(&sum,&tsum,1,MPI_DOUBLE,MPI_SUM,vbasis_->comm());
dxc_ += tsum;
// factor nspin: rhocore_g contains half the core charge if nspin == 2
dxc_ += wf.nspin() * tsum;
}
tmap["exc"].stop();
......
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rel1_67_3
--------------------------------------------------------------------------------
48c0d4b Merge branch 'develop'
211d894 Fix Harris-Foulkes estimate for NLCC when nspin=2
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rel1_67_2
--------------------------------------------------------------------------------
9459eed Merge branch 'develop'
......
......@@ -19,5 +19,5 @@
#include "release.h"
std::string release(void)
{
return std::string("1.67.2");
return std::string("1.67.3");
}