Add norefine option

src/caller.f90

@@ -58,6 +58,8 @@ module caller
             arg_pos = arg_pos + 1
         case('-wrap')
             arg_pos = arg_pos + 1
+        case('-norefine')
+            arg_pos = arg_pos + 1
         case('-orient')
             call orient_opt(arg_pos)
         case('-unorient')

src/io.f90

@@ -10,7 +10,7 @@ module io
 
     integer :: outfilenum = 0, infilenum = 0
     character(len=100) :: outfiles(100), infiles(100), in_lattice_type=''
-    logical :: force_overwrite
+    logical :: force_overwrite, norefine
     real(kind=dp) :: in_lapa=0.0
    public 
    contains
@@ -33,7 +33,7 @@ module io
             temp_outfile = filename
         end if
 
-        !Infinite loop which only exists if user provides valid filetype
+        !Infinite loop which only exits if user provides valid filetype
         overwrite = 'r'
         do while(.true.)
 
@@ -225,7 +225,7 @@ module io
     subroutine write_ldump(file)
         !This subroutine will only work if element data is defined
         character(len = *), intent(in) :: file
-        integer :: write_num, i, iatom
+        integer :: write_num, i, iatom, ibasis, inod
         logical :: write_dat
         integer :: type_interp(max_basisnum*max_esize**3), interp_num
         real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), data_interp(10, max_basisnum*max_esize**3)
@@ -246,10 +246,17 @@ module io
 
         !Calculate total atom number
         write_num = atom_num
-        do i = 1,ele_num
-            if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3
-            if(type_ele(i) == 'bcc') write_num = write_num + size_ele(i)**3
-        end do
+        if(norefine)then 
+            do i =1, ele_num
+                write_num = write_num + 8*basisnum(lat_ele(i))
+            end do
+        else 
+
+            do i = 1,ele_num
+                if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3
+                if(type_ele(i) == 'bcc') write_num = write_num + size_ele(i)**3
+            end do
+        end if
         !Write total number of atoms
         write(11,2) write_num
         !Write box information
@@ -274,33 +281,54 @@ module io
             end do
         end if
 
-        !Write refined element atomic positions
-        interp_num = 0
-        do i = 1, ele_num
-            if(write_dat) then 
-                call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp, &
-                                       energy_node(:,:,i), force_node(:,:,:,i), virial_node(:,:,:,i),  data_interp)
-            else
-                call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp)
-            end if
-            select case(trim(adjustl(type_ele(i))))
-            case('fcc','bcc')
-                if(write_dat) then 
-                    do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
-                        interp_num = interp_num+1
-                        call apply_periodic(r_interp(:,iatom))
-                        write(11, '(2i16, 13f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom), &
-                                                      data_interp(:,iatom)
+        !If we have the norefine flag then just write the nodal data points
+
+        if(norefine) then 
+            interp_num = 0 
+            do i =1, ele_num
+                do inod =1, ng_node(lat_ele(i))
+                    do ibasis=1, basisnum(lat_ele(i))
+                        if(write_dat) then 
+                            write(11, '(2i16, 13f23.15)') atom_num+interp_num, basis_type(ibasis,lat_ele(i)), &
+                                        r_node(:, ibasis, inod, i), energy_node(ibasis,inod,i), force_node(:, ibasis, inod, i), &
+                                        virial_node(:, ibasis, inod, i)
+                        else
+    
+                            write(11, '(2i16, 3f23.15)') atom_num+interp_num, basis_type(ibasis,lat_ele(i)), &
+                                                         r_node(:, ibasis, inod, i) 
+                        end if
+                        interp_num = interp_num +1
                     end do
+                end do
+            end do
+        else
+            interp_num = 0
+            do i = 1, ele_num
+                if(write_dat) then 
+                    call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp, &
+                                           energy_node(:,:,i), force_node(:,:,:,i), virial_node(:,:,:,i),  data_interp)
                 else
-                    do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
-                        interp_num = interp_num+1
-                        call apply_periodic(r_interp(:,iatom))
-                        write(11, '(2i16, 3f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom)
-                    end do
+                    call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp)
                 end if
-            end select
-        end do
+                select case(trim(adjustl(type_ele(i))))
+                case('fcc','bcc')
+                    if(write_dat) then 
+                        do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
+                            interp_num = interp_num+1
+                            call apply_periodic(r_interp(:,iatom))
+                            write(11, '(2i16, 13f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom), &
+                                                          data_interp(:,iatom)
+                        end do
+                    else
+                        do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
+                            interp_num = interp_num+1
+                            call apply_periodic(r_interp(:,iatom))
+                            write(11, '(2i16, 3f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom)
+                        end do
+                    end if
+                end select
+            end do
+        end if
     end subroutine write_ldump
 
     subroutine write_lmpcac(file)

src/main.f90

@@ -40,6 +40,7 @@ program main
     call box_init
     call random_seed
     force_overwrite=.false.
+    norefine=.false.
     wrap_flag = .false.
 
     end_mode_arg = 0
@@ -61,6 +62,9 @@ program main
         !This lets us know if we need to wrap atomic positions back into the cell
         case('-wrap')
             wrap_flag=.true.
+
+        case('-norefine')
+            norefine=.true.
         
         case('-set_cac')
             call set_cac(i)