From 4f3d88b7746f62d99994da3198de6c4290e50745 Mon Sep 17 00:00:00 2001
From: Alex Selimov <alex@alexselimov.xyz>
Date: Mon, 30 Nov 2020 11:52:38 -0500
Subject: [PATCH] Fix to reading and writing .xyz data

---
 src/io.f90 | 14 ++++++++++++--
 1 file changed, 12 insertions(+), 2 deletions(-)

diff --git a/src/io.f90 b/src/io.f90
index 95760c9..29ac73e 100644
--- a/src/io.f90
+++ b/src/io.f90
@@ -119,7 +119,7 @@ module io
         !This is the simplest visualization subroutine, it writes out all nodal positions and atom positions to an xyz file
         character(len=100), intent(in) :: file 
 
-        integer :: i, inod, ibasis
+        integer :: i, inod, ibasis, outn
 
         open(unit=11, file=trim(adjustl(file)), action='write', status='replace',position='rewind')
 
@@ -128,21 +128,32 @@ module io
          
         !Write comment line
         write(11, '(a)') "#Node + atom file created using cacmb"
+        outn=0
 
         !Write nodal positions
         do i = 1, ele_num
             do inod = 1, ng_node(lat_ele(i))
                 do ibasis = 1, basisnum(lat_ele(i))
                         write(11, '(2i16, 3f23.15)') basis_type(ibasis,lat_ele(i)), 1, r_node(:,ibasis,inod,i)
+                        outn = outn + 1
                 end do 
             end do 
         end do 
 
+        if(outn /= node_num) then 
+            print *, "outn", outn, " doesn't equal node_num ", node_num
+        end if
+
         !Write atom positions
         do i = 1, atom_num
             write(11, '(2i16, 3f23.15)') type_atom(i), 0, r_atom(:,i) 
+            outn = outn + 1
         end do
 
+        if((outn-atom_num) /= atom_num) then 
+            print *, "outn", (outn-node_num), " doesn't equal atom_num ", atom_num
+        end if
+
         !Finish writing 
         close(11)
     end subroutine write_xyz
@@ -1062,7 +1073,6 @@ module io
                 end do
                 call add_element(tag, fcc, esize+1, lat_type, sub_box_num, re)
                 call add_element_data(ele_num, ee, fe, ve)
-                node_num = node_num + 8
             end do
         end if
         call set_max_esize