Fixed an error in the initialization of neb variables introduced recently. C.S

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2968 c92efa57-630b-4861-b058-cf58834340f0

Modules/path_base.f90

@@ -167,6 +167,34 @@ MODULE path_base
          !
       END IF
       !
+      ! ... initialization of the allocatable arrays
+      !
+      pes          = 0.D0
+      grad_pes     = 0.D0
+      elastic_grad = 0.D0
+      tangent      = 0.D0
+      grad         = 0.D0
+      error        = 0.D0
+      frozen       = .FALSE.      
+      !
+      IF ( lneb ) THEN
+         !
+         k = k_min
+         !
+         climbing_ = climbing(1:num_of_images)
+         !
+      ELSE IF ( lsmd ) THEN
+         !
+         IF ( use_fourier ) THEN
+            !
+            ! ... fourier components of the path
+            !
+            ft_pos = 0.D0
+            !
+         END IF
+         !
+      END IF
+      !
       ! ... initial path is read from file ( restart_mode == "restart" ) or
       ! ... generated from the input images ( restart_mode = "from_scratch" )
       ! ... It is always read from file in the case of "free-energy" 
@@ -216,34 +244,7 @@ MODULE path_base
          !
          CALL initial_guess()
          !
-      END IF
-      !
-      ! ... initialization of the allocatable arrays
-      !
-      posold       = pos
-      pes          = 0.D0
-      grad_pes     = 0.D0
-      elastic_grad = 0.D0
-      tangent      = 0.D0
-      grad         = 0.D0
-      error        = 0.D0
-      frozen       = .FALSE.
-      !
-      IF ( lneb ) THEN
-         !
-         k = k_min
-         !
-         climbing_ = climbing(1:num_of_images)
-         !
-      ELSE IF ( lsmd ) THEN
-         !
-         IF ( use_fourier ) THEN
-            !
-            ! ... fourier components of the path
-            !
-            ft_pos = 0.D0
-            !
-         END IF
+         posold(:,:) = pos(:,:)
          !
       END IF
       !

Modules/path_io_routines.f90

@@ -219,7 +219,7 @@ MODULE path_io_routines
                     if_pos(3,ia) 
                 !
                 grad_pes(:,1) = grad_pes(:,1) * &
-                               DBLE( RESHAPE( if_pos, (/ dim /) ) )
+                                DBLE( RESHAPE( if_pos, (/ dim /) ) )
                 !
              END DO
              !

PW/compute_scf.f90

@@ -76,7 +76,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat  )
   !
   IF ( my_image_id == root ) THEN
      !
-     FORALL( image = N_in : N_fin,   .NOT. frozen(image)   )
+     FORALL( image = N_in:N_fin, .NOT. frozen(image) )
         !
         pes(image)        = 0.D0
         grad_pes(:,image) = 0.D0