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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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47
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
@ -560,22 +560,41 @@ 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
do i = 1, atom_num !Now scan over all atoms again and find the closest vloop_size number of atoms to the initial atom
!Check to see if it is on the same plane !that reside on the same plane. If loop_radius is > 0 then we build a circular vacancy cluster
if (in_block_bd(r_atom(:,i), temp_box)) then if(loop_radius > 0) then
dis = norm2(r_atom(:,i) - centroid) do i = 1, atom_num
!Check to see if it is within the loop radius, if so then add it to the delete list !Check to see if it is on the same plane
if (dis < loop_radius) then if (in_block_bd(r_atom(:,i), temp_box)) then
dis = norm2(r_atom(:,i) - centroid)
!Check to see if it is within the loop radius, if so then add it to the delete list
if (dis < loop_radius) then
delete_num = delete_num + 1
delete_index(delete_num) = i
end if
end if
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_num = delete_num + 1
delete_index(delete_num) = i delete_index(delete_num) = i
end if end if
end if end do
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))