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Another fix to overlap command

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This commit is contained in:
Alex Selimov 2021-07-22 15:26:45 -04:00
parent 3ad5e0f5e6
commit 586c1f002c
1 changed files with 5 additions and 1 deletions
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6
src/opt_delete.f90
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@ -82,6 +82,7 @@ module opt_delete
integer, dimension(3) :: cell_num
integer, allocatable :: num_in_cell(:,:,:), which_cell(:,:)
integer, allocatable :: cell_list(:,:,:,:)
logical :: deleted_atom(atom_num)
allocate(which_cell(3,atom_num))
@ -90,6 +91,7 @@ module opt_delete
!Now loop over every atom and figure out if it has neighbors within the rc_off
delete_num = 0
deleted_atom=.false.
atom_loop: do i = 1, atom_num
!c is the position of the cell that the atom belongs to
@ -113,7 +115,7 @@ module opt_delete
!Check to make sure the atom isn't the same index as the atom we are checking
!and that the neighbor hasn't already been deleted
if((nei /= i).and.(nei/= 0)) then
if((nei /= i).and.(.not.deleted_atom(nei))) then
!Now check to see if it is in the cutoff radius, if it is add it to the delete code
if (norm2(r_atom(:,nei)-r_atom(:,i)) < rc_off) then
@ -121,8 +123,10 @@ module opt_delete
delete_num = delete_num + 1
if(first) then
for_delete(delete_num) = min(i,nei)
deleted_atom(min(i,nei)) = .true.
else
for_delete(delete_num) = max(i,nei)
deleted_atom(max(i,nei)) = .true.
end if
!Now zero out the larger index