Returning the full virial from LJ breaks regtests

lab-cosmo · Oct 12, 2024 · 244cfb9 · 244cfb9
1 parent 5854af9
commit 244cfb9
Showing 1 changed file with 3 additions and 2 deletions.
diff --git a/drivers/f90/LJ.f90 b/drivers/f90/LJ.f90
@@ -189,7 +189,8 @@ SUBROUTINE LJ_getall(rc, sigma, eps, natoms, atoms, cell_h, cell_ih, index_list,
                      forces(n_list(j),:) = forces(n_list(j),:) - fij
                      pot = pot + pot_ij
                      DO k = 1, 3
-                        DO l = 1, 3
+                        DO l = k, 3
+                           ! only upper triangular part is returned
                            virial(k,l) = virial(k,l) + fij(k)*rij(l)
                         ENDDO
                      ENDDO
@@ -271,7 +272,7 @@ SUBROUTINE LJMix_getall(n_type2, rc, sigma, eps, natoms, atoms, cell_h, cell_ih,
                      forces(n_list(j),:) = forces(n_list(j),:) - fij
                      pot = pot + pot_ij
                      DO k = 1, 3
-                        DO l = 1, 3
+                        DO l = k, 3 ! only upper-tri part is returned
                            virial(k,l) = virial(k,l) + fij(k)*rij(l)
                         ENDDO
                      ENDDO