Merge read-cac branch into main branch

src/elements.f90

@@ -36,13 +36,13 @@ module elements
     integer :: lattice_types = 0
     integer :: max_ng_node, ng_node(10) !Max number of nodes per element and number of nodes per element for each lattice type
     integer :: max_esize=0 !Maximum number of atoms per side of element
+    real(kind=dp) :: lapa(10)
 
     !These variables contain information on the basis, for simplicities sake we limit 
     !the user to the definition of 10 lattice types with 10 basis atoms at each lattice point.
     !This can be easily increased with no change to efficiency
     integer :: max_basisnum, basisnum(10) !Max basis atom number, number of basis atoms in each lattice type 
     integer :: basis_type(10,10)
-    real(kind=dp) :: lapa(10)
 
     !Additional module level variables we need 
     logical :: wrap_flag
@@ -323,8 +323,6 @@ module elements
 
         integer :: i
 
-        max_ng_node = 0
-
         do i=1, n
             select case(trim(adjustl(element_types(i))))
             case('fcc')
@@ -676,4 +674,39 @@ module elements
     end select
     end subroutine
 
+    subroutine lattice_map(in_bnum, in_btypes, in_ngnodes, in_lapa, lat_type)
+        !This subroutine maps an input lattice type to either a new lattice type or an existing one depending on basis_type and 
+        !number of nodes at the atoms
+
+        integer, intent(in) :: in_ngnodes, in_bnum, in_btypes(10) !Input variables
+        real(kind=dp), intent(in) :: in_lapa
+        integer, intent(out) :: lat_type
+
+        integer j, ibasis
+
+        lat_type = 0
+        lat_loop:do j = 1, lattice_types
+            !Check all the lattice level variables
+            if ((basisnum(j) == in_bnum).and.(ng_node(j) == in_ngnodes).and.(is_equal(lapa(j),in_lapa))) then 
+                !Now check lattice level variables 
+                do ibasis = 1, basisnum(j)
+                    if(basis_type(ibasis,j) /= in_btypes(ibasis)) cycle lat_loop
+                end do
+                lat_type = j
+                exit lat_loop
+            end if
+        end do lat_loop
+
+        !If it doesn't match an existing lattice type we add it 
+        if( lat_type == 0) then 
+            lattice_types = lattice_types + 1
+            basisnum(lattice_types) = in_bnum
+            basis_type(:,lattice_types) = in_btypes
+            ng_node(lattice_types) = in_ngnodes
+            lapa(lattice_types) = in_lapa
+            lat_type = lattice_types
+        end if
+
+    end subroutine lattice_map
+
 end module elements