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Working remesh command and remesh max command

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Alex 2020-02-28 09:36:33 -05:00
parent 5b925122df
commit d670bb5083
2 changed files with 60 additions and 35 deletions
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78
src/opt_group.f90
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@ -29,7 +29,7 @@ module opt_group
remesh_size=0
displace=.false.
delete=.false.
! max_remesh=.false.
max_remesh=.false.
refine = .false.
if(allocated(element_index)) deallocate(element_index)
@ -262,7 +262,9 @@ module opt_group
!This command is used to remesh the group to a desired element size
integer :: i, j, k, ix, iy, iz, inod, ibasis, ie, type_interp(max_basisnum*max_esize**3), add_atom_num, orig_atom_num, &
current_esize, dof, max_lat(3), r_lat(3), ele(3,8), vlat(3), bd_in_lat(6), bd_in_array(3), old_ele, old_atom
current_esize, dof, max_lat(3), r_lat(3), ele(3,8), vlat(3), bd_in_lat(6), bd_in_array(3), old_ele, old_atom, &
max_loops, working_esize
real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), ori_inv(3,3), r(3), &
r_new_node(3,max_basisnum, max_ng_node), orient(3,3), group_in_lat(3,8)
logical, allocatable :: lat_points(:,:,:)
@ -352,48 +354,58 @@ module opt_group
old_atom = atom_num
old_ele = ele_num
!Now run remeshing algorithm, not the most optimized or efficient but gets the job done
ele = (remesh_size-1)*cubic_cell
!Figure out new looping boundaries
bd_in_array(1) = bd_in_lat(2) - bd_in_lat(1) + 10
bd_in_array(2) = bd_in_lat(4) - bd_in_lat(3) + 10
bd_in_array(3) = bd_in_lat(6) - bd_in_lat(5) + 10
zloop: do iz = 1, bd_in_array(3)
yloop: do iy = 1, bd_in_array(2)
xloop: do ix = 1, bd_in_array(1)
if (lat_points(ix, iy,iz)) then
!Check to see if the element overshoots the bound
if (iz+remesh_size-1 > bd_in_array(3)) then
exit zloop
else if (iy+remesh_size-1 > bd_in_array(2)) then
cycle zloop
else if (ix+remesh_size-1 > bd_in_array(1)) then
cycle yloop
end if
if (all(lat_points(ix:ix+remesh_size-1,iy:iy+remesh_size-1,iz:iz+remesh_size-1))) then
do inod = 1, 8
vlat = ele(:,inod) + (/ix, iy, iz /)
do i = 1, 3
vlat(i) = vlat(i) + bd_in_lat(2*i-1)-5
if (max_remesh) then
max_loops = (remesh_size-2)/2
else
max_loops = 1
end if
do j = 1, max_loops
working_esize = remesh_size - 2*(j-1)
ele = (working_esize-1)*cubic_cell
zloop: do iz = 1, bd_in_array(3)
yloop: do iy = 1, bd_in_array(2)
xloop: do ix = 1, bd_in_array(1)
if (lat_points(ix, iy,iz)) then
r_new_node(:,:,:) = 0.0_dp
!Check to see if the element overshoots the bound
if (iz+working_esize-1 > bd_in_array(3)) then
exit zloop
else if (iy+working_esize-1 > bd_in_array(2)) then
cycle zloop
else if (ix+working_esize-1 > bd_in_array(1)) then
cycle yloop
end if
if (all(lat_points(ix:ix+working_esize-1,iy:iy+working_esize-1,iz:iz+working_esize-1))) then
do inod = 1, ng_node(remesh_type)
vlat = ele(:,inod) + (/ix, iy, iz /)
do i = 1, 3
vlat(i) = vlat(i) + bd_in_lat(2*i-1)-5
end do
r_new_node(:,1,inod) = matmul(orient, matmul(fcc_mat, vlat))*remesh_lat_pam
end do
r_new_node(:,1,inod) = matmul(orient, matmul(fcc_mat, vlat))*remesh_lat_pam
end do
lat_points(ix:ix+remesh_size-1,iy:iy+remesh_size-1,iz:iz+remesh_size-1) = .false.
!Add the element, for the sbox we just set it to the same sbox that we get the orientation from.
!In this case it is from the sbox of the first atom in the group.
call add_element(remesh_ele_type, remesh_size, remesh_type, sbox_atom(atom_index(1)),r_new_node)
lat_points(ix:ix+working_esize-1,iy:iy+working_esize-1,iz:iz+working_esize-1) = .false.
!Add the element, for the sbox we just set it to the same sbox that we get the orientation from.
!In this case it is from the sbox of the first atom in the group.
call add_element(remesh_ele_type, working_esize, remesh_type, sbox_atom(atom_index(1)),r_new_node)
end if
end if
end if
end do xloop
end do yloop
end do zloop
end do xloop
end do yloop
end do zloop
end do
!Now we have to add any leftover lattice points as atoms
do iz = 1, bd_in_array(3)