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Current working changes

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master
Alex Selimov 4 years ago
parent 9a484c86f6
commit babf4e176d
2 changed files with 226 additions and 165 deletions
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53
src/io.f90
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@ -907,39 +907,46 @@ module io
!Read more useless data
read(11,*) textholder
read(11,*) textholder
!set max values and allocate variables
max_basisnum = maxval(basisnum)
max_ng_node = maxval(ng_node)
call grow_ele_arrays(in_eles, in_atoms)
!Now start reading the elements
do i = 1, in_eles
read(11,*) j, etype, k, lat_type
do inod = 1, 8
read(11, *) j, k, r_in(:,1,inod)
r_in(:,1,inod) = r_in(:,1,inod) + newdisplace
end do
call add_element(in_lattype_map(lat_type), etype_map(etype), new_lattice_map(lat_type), sub_box_num + 1, r_in)
end do
if(in_eles > 0) then
read(11,*) textholder
do i = 1, in_eles
read(11,*) j, etype, k, lat_type
do inod = 1, 8
read(11, *) j, k, r_in(:,1,inod)
r_in(:,1,inod) = r_in(:,1,inod) + newdisplace
end do
call add_element(in_lattype_map(lat_type), etype_map(etype), new_lattice_map(lat_type), sub_box_num + 1, r_in)
end do
end if
!Read useless data
read(11,*) textholder
read(11,*) textholder
if(in_atoms > 0) then
do i = 1, in_atoms
read(11,*) j, k, atom_type, r_in_atom(:)
r_in_atom = r_in_atom + newdisplace
call add_atom(atom_type_map(atom_type), sub_box_num + 1, r_in_atom)
end do
!Close file
close(11)
if (in_eles > 0) then
!Read useless data
read(11,*) textholder
read(11,*) textholder
end if
lattice_types = maxval(new_lattice_map)
do i = 1, in_atoms
read(11,*) j, k, atom_type, r_in_atom(:)
r_in_atom = r_in_atom + newdisplace
call add_atom(atom_type_map(atom_type), sub_box_num + 1, r_in_atom)
end do
!Close file
close(11)
sub_box_num = sub_box_num + 1
lattice_types = maxval(new_lattice_map)
call set_max_esize
sub_box_num = sub_box_num + 1
call set_max_esize
end if
end subroutine read_pycac
end module io

338
src/opt_group.f90
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@ -8,9 +8,9 @@ module opt_group
use box
implicit none
integer :: group_ele_num, group_atom_num, remesh_size,normal, remesh_type, dim1, dim2
integer :: group_ele_num, group_atom_num, remesh_size,normal, dim1, dim2
character(len=15) :: type, shape !Type indicates what element type is selected and shape is the group shape
real(kind=dp) :: block_bd(6), centroid(3), vertices(3,3),disp_vec(3), remesh_lat_pam
real(kind=dp) :: block_bd(6), centroid(3), vertices(3,3),disp_vec(3)
logical :: displace, delete, max_remesh, refine
integer, allocatable :: element_index(:), atom_index(:)
@ -160,14 +160,6 @@ module opt_group
call get_command_argument(arg_pos, textholder, arglen)
if (arglen==0) stop "Missing remesh element size in group command"
read(textholder, *) remesh_size
arg_pos = arg_pos + 1
call get_command_argument(arg_pos, textholder, arglen)
if (arglen==0) stop "Missing remesh lattice parameter in group command"
read(textholder, *) remesh_lat_pam
arg_pos = arg_pos + 1
call get_command_argument(arg_pos, textholder, arglen)
if (arglen==0) stop "Missing remesh type in group command"
read(textholder, *) remesh_type
case('max')
max_remesh =.true.
case('delete')
@ -311,10 +303,10 @@ module opt_group
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, &
max_loops, working_esize
max_loops, working_esize, group_lat_num, lat_list(10), group_sbox_num, sbox_list(100), is, ilat
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)
r_new_node(3,max_basisnum, max_ng_node), orient(3,3), group_in_lat(3,8), group_bd(6)
logical, allocatable :: lat_points(:,:,:)
character(len=100) :: remesh_ele_type
@ -322,156 +314,218 @@ module opt_group
!Right now we just hardcode only remeshing to elements
remesh_ele_type = 'fcc'
!Get the orientations, this assumes that the orientation of the subbox for the first atom is the
!same as the rest of the atoms
!If this assumption is false then the code will break and exit
orient = sub_box_ori(:, :, sbox_atom(atom_index(1)))
call matrix_inverse(orient,3,ori_inv)
! Determine which sub_boxes and lattices types are within in the group
group_sbox_num = 0
group_lat_num = 0
do i = 1, group_atom_num
do j = 1, group_sbox_num
if (sbox_list(j) == sbox_atom(atom_index(i))) exit
group_sbox_num = group_sbox_num + 1
sbox_list(group_sbox_num) = sbox_atom(atom_index(i))
end do
!First calculate max position in lattice space to be able to allocate lat_points array, also sum the total numbers of
!degrees of freedom which are added
dof = 0
select case(trim(adjustl(shape)))
case('block')
group_in_lat = reshape((/ block_bd(1),block_bd(3),block_bd(5), &
block_bd(2),block_bd(3),block_bd(5), &
block_bd(2),block_bd(4),block_bd(5), &
block_bd(1),block_bd(4),block_bd(5), &
block_bd(1),block_bd(3),block_bd(6), &
block_bd(2),block_bd(3),block_bd(6), &
block_bd(2),block_bd(4),block_bd(6), &
block_bd(1),block_bd(4),block_bd(6) /), [3,8])
group_in_lat = matmul(fcc_inv, matmul(ori_inv, group_in_lat/remesh_lat_pam))
do i = 1, 3
bd_in_lat(2*i-1) = nint(minval(group_in_lat(i,:)))
bd_in_lat(2*i) = nint(maxval(group_in_lat(i,:)))
do j = 1, group_lat_num
if (basis_type(1,lat_list(j)) == type_atom(atom_index(i))) exit
group_lat_num = group_lat_num + 1
do k = 1, lattice_types
if (basis_type(1,k) == type_atom(atom_index(i))) lat_list(group_lat_num) = k
end do
end do
end do
end select
do i = 1, group_ele_num
do j = 1, group_sbox_num
if (sbox_list(j) == sbox_ele(element_index(i))) exit
group_sbox_num = group_sbox_num + 1
sbox_list(group_sbox_num) = sbox_ele(element_index(i))
end do
do j = 1, group_lat_num
if (lat_list(group_lat_num) == lat_ele(element_index(i))) exit
group_lat_num = group_lat_num + 1
lat_list(group_lat_num) = lat_ele(element_index(i))
end do
end do
allocate(lat_points(bd_in_lat(2)-bd_in_lat(1)+10, bd_in_lat(4)-bd_in_lat(3)+10, bd_in_lat(6)-bd_in_lat(5)+10))
lat_points(:,:,:) = .false.
dof = 0
do is = 1, group_sbox_num
!Now place all group atoms and group interpolated atoms into lat_points
do i = 1, group_atom_num
r = r_atom(:,atom_index(i))/remesh_lat_pam
r = matmul(fcc_inv,matmul(ori_inv,r))
do j = 1, 3
r_lat(j) = nint(r(j))
end do
!Do a check to make sure the code is working and that lattice points aren't being written on top of each other.
!This is primarily a debugging statement
if(lat_points(r_lat(1)-bd_in_lat(1)+5,r_lat(2)-bd_in_lat(3)+5,r_lat(3)-bd_in_lat(5)+5)) then
stop "Multiple atoms share same position in lat point array, this shouldn't happen"
else
lat_points(r_lat(1)-bd_in_lat(1)+5, r_lat(2)-bd_in_lat(3)+5, r_lat(3)-bd_in_lat(5)+5) = .true.
dof = dof + 1
end if
end do
orient = sub_box_ori(:, :, sbox_list(is))
call matrix_inverse(orient,3,ori_inv)
do ilat = 1, group_lat_num
!Now place interpolated atoms within lat_points array
do i =1, group_ele_num
ie = element_index(i)
call interpolate_atoms(type_ele(ie), size_ele(ie), lat_ele(ie), r_node(:,:,:,ie), type_interp, r_interp)
do j = 1, size_ele(ie)**3 * basisnum(lat_ele(ie))
r = r_interp(:,j)/remesh_lat_pam
r = matmul(fcc_inv,matmul(ori_inv,r))
do k = 1, 3
r_lat(k) = nint(r(k))
!First calculate max position in lattice space to be able to allocate lat_points array, also sum the total number
!of degrees of freedom which are added
dof = 0
do j = 1, 3
group_bd(2*j) = -huge(1.0_dp)
group_bd(2*j-1) = huge(1.0_dp)
end do
do i = 1, group_atom_num
if ((type_atom(atom_index(i)) == basis_type(1,ilat)).and.(sbox_atom(atom_index(i)) == is)) then
do j =1 ,3
if (r_atom(j,atom_index(i)) > group_bd(2*j)) group_bd(2*j) = r_atom(j,atom_index(i))
if (r_atom(j,atom_index(i)) < group_bd(2*j-1)) group_bd(2*j-1) = r_atom(j,atom_index(i))
end do
dof = dof + 1
end if
end do
!Do a check to make sure the code is working and that lattice points aren't being written on top of each other.
!This is primarily a debugging statement
if(lat_points(r_lat(1)-bd_in_lat(1)+5,r_lat(2)-bd_in_lat(3)+5,r_lat(3)-bd_in_lat(5)+5)) then
stop "Multiple atoms/interpolated atoms share same position in lat point array, this shouldn't happen"
else
lat_points(r_lat(1)-bd_in_lat(1)+5, r_lat(2)-bd_in_lat(3)+5, r_lat(3)-bd_in_lat(5)+5) = .true.
dof = dof + 1
end if
end do
end do
do i = 1, group_ele_num
if ((lat_ele(element_index(i)) == ilat).and.(sbox_ele(element_index(i)) == is)) then
do inod =1, ng_node(ilat)
do ibasis = 1, basisnum(ilat)
do j = 1, 3
r =r_node(j,ibasis,inod,element_index(i))
if (r(j) > group_bd(2*j)) group_bd(2*j) = r(j)
if (r(j) < group_bd(2*j-1)) group_bd(2*j-1) = r(j)
end do
end do
end do
dof = dof + size_ele(element_index(i))**3
end if
end do
print *, "Group has ", dof, " degrees of freedom to remesh"
!If for some reason there are no dof in this loop then cycle out
if(dof == 0) cycle
!Delete all elements and atoms to make space for new elements and atoms
call delete_atoms(group_atom_num, atom_index)
call delete_elements(group_ele_num, element_index)
group_in_lat = reshape((/ group_bd(1),group_bd(3),group_bd(5), &
group_bd(2),group_bd(3),group_bd(5), &
group_bd(2),group_bd(4),group_bd(5), &
group_bd(1),group_bd(4),group_bd(5), &
group_bd(1),group_bd(3),group_bd(6), &
group_bd(2),group_bd(3),group_bd(6), &
group_bd(2),group_bd(4),group_bd(6), &
group_bd(1),group_bd(4),group_bd(6) /), [3,8])
old_atom = atom_num
old_ele = ele_num
group_in_lat = matmul(fcc_inv, matmul(ori_inv, group_in_lat/lapa(ilat)))
do i = 1, 3
bd_in_lat(2*i-1) = nint(minval(group_in_lat(i,:)))
bd_in_lat(2*i) = nint(maxval(group_in_lat(i,:)))
end do
allocate(lat_points(bd_in_lat(2)-bd_in_lat(1)+10, bd_in_lat(4)-bd_in_lat(3)+10, bd_in_lat(6)-bd_in_lat(5)+10))
lat_points(:,:,:) = .false.
dof = 0
!Now place all group atoms and group interpolated atoms into lat_points
do i = 1, group_atom_num
r = r_atom(:,atom_index(i))/lapa(ilat)
r = matmul(fcc_inv,matmul(ori_inv,r))
do j = 1, 3
r_lat(j) = nint(r(j))
end do
!Do a check to make sure the code is working and that lattice points aren't being written on top of each other.
!This is primarily a debugging statement
if(lat_points(r_lat(1)-bd_in_lat(1)+5,r_lat(2)-bd_in_lat(3)+5,r_lat(3)-bd_in_lat(5)+5)) then
stop "Multiple atoms share same position in lat point array, this shouldn't happen"
else
lat_points(r_lat(1)-bd_in_lat(1)+5, r_lat(2)-bd_in_lat(3)+5, r_lat(3)-bd_in_lat(5)+5) = .true.
dof = dof + 1
end if
end do
!Now place interpolated atoms within lat_points array
do i =1, group_ele_num
ie = element_index(i)
call interpolate_atoms(type_ele(ie), size_ele(ie), lat_ele(ie), r_node(:,:,:,ie), type_interp, r_interp)
do j = 1, size_ele(ie)**3 * basisnum(lat_ele(ie))
r = r_interp(:,j)/lapa(ilat)
r = matmul(fcc_inv,matmul(ori_inv,r))
do k = 1, 3
r_lat(k) = nint(r(k))
end do
!Do a check to make sure the code is working and that lattice points aren't being written on top of each
!other. This is primarily a debugging statement
if(lat_points(r_lat(1)-bd_in_lat(1)+5,r_lat(2)-bd_in_lat(3)+5,r_lat(3)-bd_in_lat(5)+5)) then
stop "Multiple atoms/interpolated atoms share same position in lat point array, this shouldn't happen"
else
lat_points(r_lat(1)-bd_in_lat(1)+5, r_lat(2)-bd_in_lat(3)+5, r_lat(3)-bd_in_lat(5)+5) = .true.
dof = dof + 1
end if
end do
end do
!Now run remeshing algorithm, not the most optimized or efficient but gets the job done
!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
print *, "Group has ", dof, " degrees of freedom to remesh"
!Delete all elements and atoms to make space for new elements and atoms
call delete_atoms(group_atom_num, atom_index)
call delete_elements(group_ele_num, element_index)
if (max_remesh) then
max_loops = (remesh_size-3)/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
old_atom = atom_num
old_ele = ele_num
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 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)
do iy=1, bd_in_array(2)
do ix = 1, bd_in_array(1)
if(lat_points(ix,iy,iz)) then
vlat = (/ ix, iy, iz /)
do i = 1, 3
vlat(i) = vlat(i) + bd_in_lat(2*i-1)-5
end do
lat_points(ix,iy,iz) = .false.
r = matmul(orient, matmul(fcc_mat, vlat))*remesh_lat_pam
call add_atom(remesh_type, sbox_atom(atom_index(1)), r)
end if
!Now run remeshing algorithm, not the most optimized or efficient but gets the job done
!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
if (max_remesh) then
max_loops = (remesh_size-3)/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(ilat)
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))*lapa(ilat)
end do
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, ilat, sbox_atom(atom_index(1)),r_new_node)
end if
end if
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)
do iy=1, bd_in_array(2)
do ix = 1, bd_in_array(1)
if(lat_points(ix,iy,iz)) then
vlat = (/ ix, iy, iz /)
do i = 1, 3
vlat(i) = vlat(i) + bd_in_lat(2*i-1)-5
end do
lat_points(ix,iy,iz) = .false.
r = matmul(orient, matmul(fcc_mat, vlat))*lapa(ilat)
call add_atom(basis_type(1,ilat), sbox_atom(atom_index(1)), r)
end if
end do
end do
end do
end do
end do
end do
print *, "Remeshing has created ", ele_num-old_ele, " elements and ", atom_num-old_atom, " atoms."
end subroutine remesh_group

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