Fix and rewrite stress in XCPotential

Fix occupation numbers for odd number of occupied states Fix sums in SCAN stress

Fix and rewrite stress in XCPotential
Fix occupation numbers for odd number of occupied states Fix sums in SCAN stress
fce4c781 · Francois Gygi · ab3bc695 · fce4c781 · fce4c781
Commit fce4c781 authored Aug 26, 2020 by Francois Gygi
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Showing with 2 additions and 3 deletions

XCPotential.cpp src/XCPotential.cpp +0 -0

XCPotential.h src/XCPotential.h +2 -3

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--- a/src/XCPotential.cpp
+++ b/src/XCPotential.cpp
--- a/src/XCPotential.h
+++ b/src/XCPotential.h
@@ -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_;