Fix bug

vnquanvuong · Dec 23, 2024 · a110028 · a110028
1 parent fa2d255
commit a110028
Showing 1 changed file with 1 addition and 0 deletions.
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