formatting

Author: scemama

org/qmckl_ao.org

@@ -8229,7 +8229,7 @@ function qmckl_compute_ao_hessian_doc(context, &
      e_coord(1) = coord(ipoint,1)
      e_coord(2) = coord(ipoint,2)
      e_coord(3) = coord(ipoint,3)
-     !ao_hessian(:,:,ipoint,:,:) = 0.d0
+     ao_hessian(:,:,ipoint,:) = 0.d0
      do inucl=1,nucl_num
         n_coord(1) = nucl_coord(inucl,1)
         n_coord(2) = nucl_coord(inucl,2)
@@ -8242,7 +8242,7 @@ function qmckl_compute_ao_hessian_doc(context, &
 
         r2 = x*x + y*y + z*z
         if (r2 > cutoff*nucleus_range(inucl)) then
-            !ao_hessian(:,:,ipoint,:,inucl) = 0.d0
+           !ao_hessian(:,:,ipoint,:) = 0.d0
            cycle
         end if
 
@@ -8272,20 +8272,20 @@ function qmckl_compute_ao_hessian_doc(context, &
                          ) * ao_factor(k)
                  end do
 
-                ao_hessian(k,4,ipoint,i) = (&
-                    poly_hessian(i,4,il) * shell_vgl(ishell,1,ipoint) + &
-                    poly_vgl(1,il) * shell_hessian(ishell,4,i,ipoint) + &
-                    poly_vgl(5,il) * shell_vgl(ishell,i+1,ipoint) + &
-                    poly_vgl(i+1,il) * shell_vgl(ishell,5,ipoint) + &
-                    2.d0 * (&
-                    poly_hessian(1,i,il) * shell_vgl(ishell,2,ipoint) + &
-                    poly_vgl(2,il) * shell_hessian(ishell,1,i,ipoint) + &
-                    poly_hessian(2,i,il) * shell_vgl(ishell,3,ipoint) + &
-                    poly_vgl(3,il) * shell_hessian(ishell,2,i,ipoint) + &
-                    poly_hessian(3,i,il) * shell_vgl(ishell,4,ipoint) + &
-                    poly_vgl(4,il) * shell_hessian(ishell,3,i,ipoint) &
-                    )) * ao_factor(k)
-                
+                 ao_hessian(k,4,ipoint,i) = (&
+                      poly_hessian(i,4,il) * shell_vgl(ishell,1,ipoint) + &
+                      poly_vgl(1,il) * shell_hessian(ishell,4,i,ipoint) + &
+                      poly_vgl(5,il) * shell_vgl(ishell,i+1,ipoint) + &
+                      poly_vgl(i+1,il) * shell_vgl(ishell,5,ipoint) + &
+                      2.d0 * (&
+                      poly_hessian(1,i,il) * shell_vgl(ishell,2,ipoint) + &
+                      poly_vgl(2,il) * shell_hessian(ishell,1,i,ipoint) + &
+                      poly_hessian(2,i,il) * shell_vgl(ishell,3,ipoint) + &
+                      poly_vgl(3,il) * shell_hessian(ishell,2,i,ipoint) + &
+                      poly_hessian(3,i,il) * shell_vgl(ishell,4,ipoint) + &
+                      poly_vgl(4,il) * shell_hessian(ishell,3,i,ipoint) &
+                      )) * ao_factor(k)
+
               end do
 
               k = k+1

org/qmckl_forces.org

@@ -6749,7 +6749,7 @@ integer function qmckl_compute_forces_mo_g_hpc(context, &
   allocate(ao_index(ao_num))
 
   do l=0,20
-    lstart(l) = l*(l+1)*(l+2)/6 +1
+     lstart(l) = l*(l+1)*(l+2)/6 +1
   end do
 
   k=1
@@ -6764,29 +6764,31 @@ integer function qmckl_compute_forces_mo_g_hpc(context, &
   end do
   info = QMCKL_SUCCESS
 
-  forces_mo_g = 0.d0
 
   do a=1,nucl_num
-    ishell_start = nucleus_index(a) + 1
-    ishell_end   = nucleus_index(a) + nucleus_shell_num(a)
-    do n = 1, 3
-      do j=1,point_num
-        do m = 1, 3
-          do ishell = ishell_start, ishell_end
-            l = shell_ang_mom(ishell)
-            il = lstart(l+1)-lstart(l)
-            ao_ind = ao_index(ishell) 
-            do k = ao_ind, ao_ind + il - 1
-              c1 = ao_hessian(k, m, j, n)
-              if (c1 == 0.d0) cycle
-              do i=1,mo_num
-                forces_mo_g(i, m, j, n, a) = forces_mo_g(i, m, j, n, a) - coefficient_t(i,k) * c1
+     ishell_start = nucleus_index(a) + 1
+     ishell_end   = nucleus_index(a) + nucleus_shell_num(a)
+     do n = 1, 3
+        do j=1,point_num
+           forces_mo_g(:,:,j,n,a) = 0.d0
+           do m = 1, 3
+              do ishell = ishell_start, ishell_end
+                 l = shell_ang_mom(ishell)
+                 il = lstart(l+1)-lstart(l)
+                 ao_ind = ao_index(ishell) 
+                 do k = ao_ind, ao_ind + il - 1
+                    c1 = ao_hessian(k, m, j, n)
+                    if (c1 /= 0.d0) then
+                       do i=1,mo_num
+                          forces_mo_g(i, m, j, n, a) = forces_mo_g(i, m, j, n, a) - &
+                               coefficient_t(i,k) * c1
+                       end do
+                    end if
+                 end do
               end do
-            end do
-          end do
+           end do
         end do
-      end do
-    end do
+     end do
   end do
 
   deallocate(ao_index)
@@ -6857,7 +6859,7 @@ qmckl_exit_code qmckl_compute_forces_mo_g (
 #ifdef HAVE_HPC
   return qmckl_compute_forces_mo_g_hpc
 #else
-  return qmckl_compute_forces_mo_g_hpc
+  return qmckl_compute_forces_mo_g_doc
 #endif
    (context, ao_num, mo_num, point_num, nucl_num, shell_num, nucleus_index,
    nucleus_shell_num, shell_ang_mom, coefficient_t, ao_hessian, forces_mo_g );