Fix condition and move ri assignment

Signed-off-by: Igor S. Gerasimov <[email protected]>
grimme-lab · Feb 5, 2025 · 0401508 · 0401508
1 parent 5779127
commit 0401508
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/xtb/hamiltonian.f90 b/src/xtb/hamiltonian.f90
@@ -639,11 +639,11 @@ subroutine build_dSDQH0_noreset(nShell, hData, selfEnergy, dSEdcn, intcut, &
    !$omp collapse(2) schedule(dynamic,32)
    do iat = 1,nat
       do jat = 1,nat
-         if (jat <= iat) cycle
-         ri = xyz(:,iat)
+         if (jat >= iat) cycle
          izp = at(iat)
          jzp = at(jat)
 
+         ri = xyz(:,iat)
          rj = xyz(:,jat)
          rij = ri - rj
          rij2 =  sum( rij**2 )