merge changes

src/Makefile

@@ -1,12 +1,12 @@
-FC=gfortran
+FC=ifort
 
 #Ifort flags
 #FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin -heap-arrays
-#FFLAGS=-mcmodel=large -Ofast -no-wrap-margin -heap-arrays
+FFLAGS=-mcmodel=large -Ofast -no-wrap-margin -heap-arrays
 
 #gfortran flags
 #FFLAGS=-mcmodel=large -O3 -g
-FFLAGS=-mcmodel=large -O0 -g -fbacktrace -fcheck=all
+#FFLAGS=-mcmodel=large -O0 -g -fbacktrace -fcheck=all
 
 MODES=mode_create.o mode_merge.o mode_convert.o
 OPTIONS=opt_disl.o opt_group.o opt_orient.o opt_delete.o opt_deform.o opt_redef_box.o opt_slip_plane.o

src/elements.f90

@@ -198,65 +198,75 @@ module elements
 
         !The default size we grow the 
         buffer_size = 1024
+        
+        !First check to make sure if it is allocated
+        if (allocated(size_ele)) then 
             !Figure out the size of the atom and element arrays
             ele_size = size(size_ele)
-        atom_size = size(type_atom)
 
             !Check if we need to grow the ele_size, if so grow all the variables
-        if ( n+ele_num > size(size_ele)) then 
+            if ( n+ele_size > size(size_ele)) then 
                 
-            allocate(temp_int(n+ele_num+buffer_size))
+                allocate(temp_int(n+ele_size+buffer_size))
                 temp_int(1:ele_size) = lat_ele
                 temp_int(ele_size+1:) = 0
                 call move_alloc(temp_int, lat_ele)
 
-            allocate(temp_int(n+ele_num+buffer_size))
-            temp_int(1:ele_size) = tag_ele(1:ele_size)
+                allocate(temp_int(n+ele_size+buffer_size))
+                temp_int(1:ele_size) = tag_ele
                 temp_int(ele_size+1:) = 0
                 call move_alloc(temp_int, tag_ele)
 
-            allocate(temp_int(n+ele_num+buffer_size))
-            temp_int(1:ele_size) = size_ele(1:ele_size)
+                allocate(temp_int(n+ele_size+buffer_size))
+                temp_int(1:ele_size) = size_ele
                 temp_int(ele_size+1:) = 0
                 call move_alloc(temp_int, size_ele)
 
-            allocate(temp_int(n+ele_num+buffer_size))
-            temp_int(1:ele_size) = lat_ele(1:ele_size)
+                allocate(temp_int(n+ele_size+buffer_size))
+                temp_int(1:ele_size) = sbox_ele(1:ele_size)
                 temp_int(ele_size+1:) = 0
                 call move_alloc(temp_int, sbox_ele)
 
-            allocate(char_temp(n+ele_num+buffer_size))
-            char_temp(1:ele_size) = type_ele
+                allocate(char_temp(n+ele_size+buffer_size))
+                char_temp(1:ele_size) = type_ele(1:ele_size)
                 call move_alloc(char_temp, type_ele)
 
-            allocate(temp_ele_real(3, max_basisnum, max_ng_node, n+ele_num+buffer_size))
-            temp_ele_real(:,:,:,1:ele_size) = r_node
+                allocate(temp_ele_real(3, max_basisnum, max_ng_node, n+ele_size+buffer_size))
+                temp_ele_real(:,:,:,1:ele_size) = r_node(:,:,:,1:ele_size)
                 temp_ele_real(:,:,:,ele_size+1:) = 0.0_dp
                 call move_alloc(temp_ele_real, r_node)
             end if
+        else 
+            call alloc_ele_arrays(n,0)
+        end if
 
         !Now grow atom arrays if needed
+        if (allocated(type_atom)) then 
+            atom_size = size(type_atom)
             if (m+atom_num > atom_size) then 
-            allocate(temp_int(m+atom_num+buffer_size))
+                allocate(temp_int(m+atom_size+buffer_size))
                 temp_int(1:atom_size) = type_atom
                 temp_int(atom_size+1:) = 0
                 call move_alloc(temp_int, type_atom)
 
-            allocate(temp_int(m+atom_num+buffer_size))
+                allocate(temp_int(m+atom_size+buffer_size))
                 temp_int(1:atom_size) = tag_atom
                 temp_int(atom_size+1:) = 0
                 call move_alloc(temp_int, tag_atom)
 
-            allocate(temp_int(m+atom_num+buffer_size))
+                allocate(temp_int(m+atom_size+buffer_size))
                 temp_int(1:atom_size) = sbox_atom
                 temp_int(atom_size+1:) = 0
                 call move_alloc(temp_int, sbox_atom)
 
-            allocate(temp_real(3,m+atom_num+buffer_size))
+                allocate(temp_real(3,m+atom_size+buffer_size))
                 temp_real(:,1:atom_size) = r_atom
                 temp_real(:, atom_size+1:) = 0.0_dp
                 call move_alloc(temp_real, r_atom)
             end if
+        else
+            call alloc_ele_arrays(0,m)
+        end if
     end subroutine
 
     subroutine add_element(tag, type, size, lat, sbox, r)