Factor one half missing in tau

wavefunction91 · Jan 12, 2024 · d1289ef · d1289ef
1 parent d16d37b
commit d1289ef
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp
@@ -134,6 +134,7 @@ class SlaterTypeAtomicShell {
     for(size_t iorb = 0; iorb < occs.size(); iorb++) {
       tau += occs[iorb] * dorbs[iorb] * dorbs[iorb];
     }
+    tau *= 0.5;
     return tau;
   }