Fix bug

vnquanvuong · vnquanvuong · commit 36bca4a9e1e0 · 2024-12-20T14:09:59.000+01:00
diff --git a/src/dftbp/dftb/energytypes.F90 b/src/dftbp/dftb/energytypes.F90
@@ -218,6 +218,7 @@ subroutine TEnergies_init(this, nAtom, nSpin)
     this%atomOnSite(:) = 0.0_dp
     this%atomHalogenX(:) = 0.0_dp
     this%atom3rd(:) = 0.0_dp
+    this%atomDftbMultiExpan(:) = 0.0_dp
     this%atomSolv(:) = 0.0_dp
     this%atomTotal(:) = 0.0_dp
 
