reset calc%accuracy after hessian

Signed-off-by: Albert Katbashev <akatbashev@gmail.com>
grimme-lab · Feb 24, 2024 · ceb0d22 · ceb0d22
1 parent f3c6db1
commit ceb0d22
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/src/hessian.F90 b/src/hessian.F90
@@ -176,7 +176,7 @@ subroutine numhess( &
    call axis(mol%n,mol%at,mol%xyz,aa,bb,cc)
    if(cc.lt.1.d-10) res%linear=.true.
    step2=0.5_wp/step
-   calc%accuracy=set%accu_hess
+   calc%accuracy=set%accu_hess ! set SCC accuracy for numerical Hessian !
 
    h = 0.0_wp
    htb = 0.0_wp
@@ -245,7 +245,8 @@ subroutine numhess( &
          deallocate (calc_intensity, h_dummy)
       end if
    endif
-
+
+   calc%accuracy=set%acc ! reset SCC accuracy !
 
 !  Hessian done -----------------------------------------------------------
 !! ========================================================================
@@ -541,7 +542,6 @@ subroutine numhess( &
       enddo
    end if
 
-
 end subroutine numhess
 
 subroutine numhess_rmsd( &