More compatability fixes for new version of CAC

src/elements.f90

@@ -325,7 +325,7 @@ module elements
         end if
         !Check to see if we need to grow the arrays
         call grow_ele_arrays(0,1)
-        tag_atom(atom_num) = tag
+        tag_atom(atom_num) = newtag
         type_atom(atom_num) = type
         r_atom(:,atom_num) = r(:)
         sbox_atom(atom_num) = sbox

src/io.f90

@@ -204,7 +204,7 @@ module io
         write(11, '(a)') 'Atoms'
         write(11, '(a)') ' '
         do i = 1, atom_num
-            write(11, '(2i16, 3f23.15)') i, type_atom(i), r_atom(:,i) 
+            write(11, '(2i16, 3f23.15)') tag_atom(i), type_atom(i), r_atom(:,i) 
         end do
 
         !Write refined element atomic positions
@@ -833,14 +833,16 @@ module io
         real(kind = dp), dimension(6), intent(out) :: temp_box_bd
 
         integer :: i, inod, ibasis, j, k, l, in_eles, in_atoms, ele_types, in_lat_num, in_atom_types, &
-                   atom_type_map(100), etype_map(100), etype, lat_type, new_lattice_map(100), &
-                   atom_type, stat 
-        real(kind=dp) :: newdisplace(3), r_in(3,1,8), r_in_atom(3), atomic_masses(10)
-        character(len=100) :: textholder, in_lattype_map(10) 
+                   atom_type_map(100), etype_map(100),  lat_type, new_lattice_map(100), &
+                   atom_type, stat, bnum, nnum, esize, btypes(10), tmp, ip, jp
+        real(kind=dp) :: newdisplace(3), r_in(3,10,8), r_in_atom(3), atomic_masses(10)
+        character(len=100) :: textholder, etype
         character(len=2) :: atomic_element
         !First open the file
         open(unit=11, file=trim(adjustl(file)), action='read',position='rewind') 
 
+        etype = 'fcc'
+
         !Read the timestep information
         read(11,*) textholder
         read(11,*) timestep, total_time
@@ -866,7 +868,7 @@ module io
         read(textholder, *) (atomic_masses(i), i=1, j)
 
         !Read define atom_types by mass
-        do i = 1, in_atom_types
+        do i = 1, j
             call atommassspecies(atomic_masses(i), atomic_element)
             call add_atom_type(atomic_element, atom_type_map(i))
         end do 
@@ -876,6 +878,7 @@ module io
         read(11,*) box_bc
 
         !Read box boundaries and displace them if necessary 
+        read(11,*) textholder
         read(11,*) temp_box_bd(:)
         do i = 1, 3
             if (abs(displace(i)) > lim_zero) then 
@@ -902,34 +905,39 @@ module io
         sub_box_bd(:, sub_box_num+1) = temp_box_bd
 
         !Read in more useless info
-        do i = 1, 9
+        do i = 1, 4
             read(11,*) textholder
         end do  
 
         !Now start reading the elements 
         if(in_eles > 0) then
+            ip = 0
+            r_in(:,:,:) = 0
+            read(11,*) textholder
             read(11,*) textholder
             read(11,*) textholder
             do i = 1, in_eles 
-                read(11,*) j, etype, k, lat_type 
+                read(11,*) j, bnum, tmp, esize
                 do inod = 1, 8
-                    read(11, *) k, l, r_in(:,1,inod)
-                    r_in(:,1,inod) = r_in(:,1,inod) + newdisplace
+                    do ibasis = 1, bnum
+                        read(11, *) k, l, btypes(l), r_in(:,l,k-ip)
+                        r_in(:,l,k-ip) = r_in(:,l,k-ip) + newdisplace
+                    end do
                 end do 
-                call add_element(j, in_lattype_map(lat_type), etype_map(etype), new_lattice_map(lat_type), sub_box_num + 1, r_in)
+                ip = ip + 8
+                call lattice_map(bnum, btypes, 8, 1.0_dp, lat_type)
+                call add_element(j, etype, esize+1, lat_type, sub_box_num + 1, r_in(:,1:max_basisnum, 1:max_ng_node))
             end do
         end if
 
         if(in_atoms > 0) then 
 
-            if (in_eles > 0) then 
             !Read useless data 
             read(11,*)  textholder
             read(11,*) textholder
-            end if
 
             do i = 1, in_atoms
-                read(11,*, iostat=stat) j, k, atom_type, r_in_atom(:)
+                read(11,*, iostat=stat) j, atom_type, r_in_atom(:)
                 if(stat > 0) then 
                     print *, j
                     stop