Get code working with gfortran

src/Makefile

@@ -1,6 +1,7 @@
-FC=ifort
+FC=gfortran
-FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin -heap-arrays
+#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 -O3 -g
 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
 OBJECTS=main.o elements.o io.o subroutines.o functions.o atoms.o call_mode.o box.o  $(MODES) $(OPTIONS) call_option.o sorts.o

src/elements.f90

@@ -198,9 +198,11 @@ 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 
@@ -234,8 +236,13 @@ module elements
                 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))
                 temp_int(1:atom_size) = type_atom
@@ -257,6 +264,9 @@ module elements
                 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)
@@ -669,17 +679,17 @@ module elements
     esize = size_ele(ie)
     select case(iface)
         case(1)
-            pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, -10.0_dp**-2.0_dp /)
+            pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, -10.0_dp**(-2.0_dp) /)
         case(2)
-            pos = (/ real(esize-1,dp)/2.0_dp, -10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp /)
+            pos = (/ real(esize-1,dp)/2.0_dp, -10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp /)
         case(3)
-            pos = (/ (esize-1)+10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /)
+            pos = (/ (esize-1)+10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /)
         case(4)
-            pos = (/ real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp /)
+            pos = (/ real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp /)
         case(5)
-            pos = (/ -10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /)
+            pos = (/ -10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /)
         case(6)
-            pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**-2.0_dp /)
+            pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**(-2.0_dp) /)
     end select
 
     !Now transform it to real space and adjust it to the position of the element in the first node.

src/mode_create.f90

@@ -135,7 +135,7 @@ module mode_create
             case('bcc')
                 call build_with_rhomb(box_lat_vert, bcc_mat)
             case default
-                print *, "Element type ", trim(adjustl(element_type)), " not accepted in mode create, please specify a supported ", &
+                print *, "Element type ", trim(adjustl(element_type)), " not accepted in mode create, please specify a supported ",&
                          "element type"
                 stop 3
             end select

src/opt_group.f90

@@ -300,7 +300,7 @@ module opt_group
 
                     case('elements','element')
                         if (group_ele_num > 0) then
-                            print *, "Elements specifier used more than once in group id command with type both, either use type ", &
+                            print *, "Elements specifier used more than once in group id command with type both, either use type ",&
                                      "elements or include atoms identifier"
                             stop 3
 
@@ -824,7 +824,8 @@ module opt_group
                                         !Add the element, for the sbox we just set it to the same sbox that we get the orientation 
                                         !from. In this case it is from the sbox of the first atom in the group.
                                         new_ele = new_ele+1
-                                        call add_element(0,remesh_ele_type, working_esize, ilat, sbox_atom(atom_index(1)),r_new_node)
+                                        call add_element(0,remesh_ele_type, working_esize, ilat, &
+                                                         sbox_atom(atom_index(1)),r_new_node)
 
                                     end if
                                 end if