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Added rectangular vacancy disloop

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This commit is contained in:
Alex Selimov 2020-03-17 11:21:02 -04:00
parent 3d097fde1a
commit c11a1bb463
1 changed files with 33 additions and 14 deletions
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29
src/opt_disl.f90
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@ -530,8 +530,8 @@ module opt_disl
subroutine vacancy_disloop subroutine vacancy_disloop
!This subroutine actually creates the dislocation loop. !This subroutine actually creates the dislocation loop.
real(kind=dp) :: neighbor_dis, temp_box(6), dis, normal_dim real(kind=dp) :: neighbor_dis, temp_box(6), dis
integer :: i, j, index, delete_num, delete_index(atom_num) integer :: i, j, index, delete_num, delete_index(atom_num), normal_dim
neighbor_dis = HUGE(1.0_dp) neighbor_dis = HUGE(1.0_dp)
index= 0 index= 0
@ -560,10 +560,10 @@ module opt_disl
centroid = r_atom(:,index) centroid = r_atom(:,index)
!Now reset the list for the scanning algorithm !Now reset the list for the scanning algorithm
!Now scan over all atoms again and find the closest vloop_size number of atoms to the initial atom
!that reside on the same plane.
delete_num = 0 delete_num = 0
!Now scan over all atoms again and find the closest vloop_size number of atoms to the initial atom
!that reside on the same plane. If loop_radius is > 0 then we build a circular vacancy cluster
if(loop_radius > 0) then
do i = 1, atom_num do i = 1, atom_num
!Check to see if it is on the same plane !Check to see if it is on the same plane
if (in_block_bd(r_atom(:,i), temp_box)) then if (in_block_bd(r_atom(:,i), temp_box)) then
@ -576,6 +576,25 @@ module opt_disl
end if end if
end do end do
!If the loop radius is < 0 we build a square vacancy cluster
else if (loop_radius < 0) then
!Set the new box boundaries
do i = 1, 3
if (i /= normal_dim) then
temp_box(2*i) = centroid(i) + abs(loop_radius)
temp_box(2*i-1) = centroid(i) - abs(loop_radius)
end if
end do
!Now delete all atoms with box box boundary which should create a square planar vacancy cluster
do i = 1, atom_num
!Check to see if the atom is in the bounding cube
if (in_block_bd(r_atom(:,i), temp_box)) then
delete_num = delete_num + 1
delete_index(delete_num) = i
end if
end do
end if
!Now delete the atoms !Now delete the atoms
call delete_atoms(delete_num, delete_index(1:delete_num)) call delete_atoms(delete_num, delete_index(1:delete_num))