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Fix overlap command

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This commit is contained in:
Alex Selimov 2021-07-22 14:38:49 -04:00
parent 5c50ce8765
commit 7979ad1093
1 changed files with 16 additions and 5 deletions
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21
src/opt_delete.f90
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@ -126,13 +126,24 @@ module opt_delete
end if end if
!Now zero out the larger index !Now zero out the larger index
if(i < nei) then if(first) then
which_cell(:,i) = 0 if(i > nei) then
cycle atom_loop which_cell(:,i) = 0
cycle atom_loop
else
which_cell(:,nei) = 0
cell_list(num_nei,c(1) + ck, c(2) + cj, c(3) + ci) = 0
end if
else else
which_cell(:,nei) = 0 if(i < nei) then
cell_list(num_nei,c(1) + ck, c(2) + cj, c(3) + ci) = 0 which_cell(:,i) = 0
cycle atom_loop
else
which_cell(:,nei) = 0
cell_list(num_nei,c(1) + ck, c(2) + cj, c(3) + ci) = 0
end if
end if end if
end if end if
end if end if
end do end do