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Initial testing of efill code

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development
Alex Selimov 5 years ago
parent 8cb9787ea2
commit 8693d7aaa9
1 changed files with 81 additions and 51 deletions
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132
src/mode_create.f90
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@ -14,8 +14,8 @@ module mode_create
real(kind = dp) :: lattice_parameter, orient(3,3), cell_mat(3,8), box_len(3), basis(3,3), origin(3), maxlen(3), & real(kind = dp) :: lattice_parameter, orient(3,3), cell_mat(3,8), box_len(3), basis(3,3), origin(3), maxlen(3), &
orient_inv(3,3), box_vert(3,8), maxbd(3), lattice_space(3), duplicate(3) orient_inv(3,3), box_vert(3,8), maxbd(3), lattice_space(3), duplicate(3)
integer :: esize, ix, iy, iz, box_lat_vert(3,8), lat_ele_num, lat_atom_num, bd_in_lat(6), & integer :: esize, ix, iy, iz, box_lat_vert(3,8), lat_ele_num, lat_atom_num, bd_in_lat(6), &
basis_pos(3,10) basis_pos(3,10), esize_nums, esize_index(10)
logical :: dup_flag, dim_flag logical :: dup_flag, dim_flag, efill
real(kind=dp), allocatable :: r_lat(:,:,:), r_atom_lat(:,:) real(kind=dp), allocatable :: r_lat(:,:,:), r_atom_lat(:,:)
public public
@ -26,7 +26,7 @@ module mode_create
integer, intent(out) :: arg_pos integer, intent(out) :: arg_pos
integer :: i, ibasis, inod integer :: i, ibasis, inod, ei, curr_esize
real(kind=dp), allocatable :: r_node_temp(:,:,:) real(kind=dp), allocatable :: r_node_temp(:,:,:)
print *, '-----------------------Mode Create---------------------------' print *, '-----------------------Mode Create---------------------------'
@ -148,7 +148,15 @@ module mode_create
r_node_temp(:,ibasis,inod) = (r_lat(:,inod,i)*lattice_parameter)+basis_pos(:,ibasis) r_node_temp(:,ibasis,inod) = (r_lat(:,inod,i)*lattice_parameter)+basis_pos(:,ibasis)
end do end do
end do end do
call add_element(element_type, esize, 1, 1, r_node_temp)
curr_esize=esize
do ei = 1, esize_nums
if(i < esize_index(ei)) then
call add_element(element_type, curr_esize, 1, 1, r_node_temp)
exit
end if
curr_esize=curr_esize/2 + 1
end do
end do end do
end if end if
end if end if
@ -248,6 +256,9 @@ module mode_create
end do end do
end do end do
case('efill')
arg_pos=arg_pos+1
efill = .true.
case default case default
!If it isn't an option then you have to exit !If it isn't an option then you have to exit
arg_pos = arg_pos -1 arg_pos = arg_pos -1
@ -314,7 +325,7 @@ module mode_create
real(kind=dp), dimension(3,3), intent(in) :: transform_matrix !The transformation matrix from lattice_space to real space real(kind=dp), dimension(3,3), intent(in) :: transform_matrix !The transformation matrix from lattice_space to real space
!Internal variables !Internal variables
integer :: i, inod, bd_in_lat(6), bd_in_array(6), ix, iy, iz, numlatpoints, ele(3,8), rzero(3), & integer :: i, inod, bd_in_lat(6), bd_in_array(6), ix, iy, iz, numlatpoints, ele(3,8), rzero(3), &
vlat(3), temp_lat(3,8), m, n, o vlat(3), temp_lat(3,8), m, n, o, curr_esize, ei
real(kind=dp) :: v(3), temp_nodes(3,1,8) real(kind=dp) :: v(3), temp_nodes(3,1,8)
logical, allocatable :: lat_points(:,:,:) logical, allocatable :: lat_points(:,:,:)
logical :: node_in_bd(8) logical :: node_in_bd(8)
@ -322,6 +333,19 @@ module mode_create
!Do some value initialization !Do some value initialization
max_esize = esize max_esize = esize
!Now initialize the code if we are doing efill. This means calculate the number of times we can divide the esize in 2 with
!the value still being > 7
if(efill) then
curr_esize=esize
esize_nums=0
do while (curr_esize >= 7)
esize_nums=esize_nums+1
curr_esize = curr_esize/2 + 1
end do
else
esize_nums=1
end if
!First find the bounding lattice points (min and max points for the box in each dimension) !First find the bounding lattice points (min and max points for the box in each dimension)
numlatpoints = 1 numlatpoints = 1
do i = 1, 3 do i = 1, 3
@ -415,60 +439,66 @@ module mode_create
!Now build the finite element region !Now build the finite element region
lat_ele_num = 0 lat_ele_num = 0
lat_atom_num = 0 lat_atom_num = 0
allocate(r_lat(3,8,numlatpoints/esize)) curr_esize=esize/(2**(esize_nums-1)) + 1
allocate(r_lat(3,8,numlatpoints/curr_esize))
!Redefined the second 3 indices as the number of elements that fit in the bounds
do i = 1, 3
bd_in_array(3+i) = bd_in_array(i)/esize
end do
!Now start the element at rzero
do inod=1, 8
ele(:,inod) = ele(:,inod) + rzero
end do
do iz = -bd_in_array(6), bd_in_array(6)
do iy = -bd_in_array(5), bd_in_array(5)
do ix = -bd_in_array(4), bd_in_array(4)
node_in_bd(:) = .false.
temp_nodes(:,:,:) = 0.0_dp
temp_lat(:,:) = 0
do inod = 1, 8
vlat= ele(:,inod) + (/ ix*(esize), iy*(esize), iz*(esize) /)
!Transform point back to real space for easier checking
! v = matmul(orient, matmul(transform_matrix,v))
do i = 1,3
v(i) = real(vlat(i) + bd_in_lat(2*i-1) - 5)
end do
temp_nodes(:,1, inod) = matmul(orient, matmul(transform_matrix, v))
temp_lat(:,inod) = vlat
!Check to see if the lattice point values are greater then the array limits curr_esize=esize
if(any(vlat > shape(lat_points)).or.any(vlat < 1)) then do ei = 1, esize_nums
continue ele(:,:) = (curr_esize-1) * cubic_cell(:,:)
!If within array boundaries check to see if it is a lattice point !Redefined the second 3 indices as the number of elements that fit in the bounds
else if(lat_points(vlat(1),vlat(2),vlat(3))) then do i = 1, 3
node_in_bd(inod) = .true. bd_in_array(3+i) = bd_in_array(i)/curr_esize
end if end do
end do
if(all(node_in_bd)) then !Now start the element at rzero
lat_ele_num = lat_ele_num+1 do inod=1, 8
r_lat(:,:,lat_ele_num) = temp_nodes(:,1,:) ele(:,inod) = ele(:,inod) + rzero
end do
!Now set all the lattice points contained within an element to false do iz = -bd_in_array(6), bd_in_array(6)
do o = minval(temp_lat(3,:)), maxval(temp_lat(3,:)) do iy = -bd_in_array(5), bd_in_array(5)
do n = minval(temp_lat(2,:)), maxval(temp_lat(2,:)) do ix = -bd_in_array(4), bd_in_array(4)
do m = minval(temp_lat(1,:)), maxval(temp_lat(1,:)) node_in_bd(:) = .false.
lat_points(m,n,o) = .false. temp_nodes(:,:,:) = 0.0_dp
end do temp_lat(:,:) = 0
do inod = 1, 8
vlat= ele(:,inod) + (/ ix*(curr_esize), iy*(curr_esize), iz*(curr_esize) /)
!Transform point back to real space for easier checking
! v = matmul(orient, matmul(transform_matrix,v))
do i = 1,3
v(i) = real(vlat(i) + bd_in_lat(2*i-1) - 5)
end do end do
temp_nodes(:,1, inod) = matmul(orient, matmul(transform_matrix, v))
temp_lat(:,inod) = vlat
!Check to see if the lattice point values are greater then the array limits
if(any(vlat > shape(lat_points)).or.any(vlat < 1)) then
continue
!If within array boundaries check to see if it is a lattice point
else if(lat_points(vlat(1),vlat(2),vlat(3))) then
node_in_bd(inod) = .true.
end if
end do end do
end if if(all(node_in_bd)) then
lat_ele_num = lat_ele_num+1
r_lat(:,:,lat_ele_num) = temp_nodes(:,1,:)
!Now set all the lattice points contained within an element to false
do o = minval(temp_lat(3,:)), maxval(temp_lat(3,:))
do n = minval(temp_lat(2,:)), maxval(temp_lat(2,:))
do m = minval(temp_lat(1,:)), maxval(temp_lat(1,:))
lat_points(m,n,o) = .false.
end do
end do
end do
end if
end do
end do end do
end do end do
esize_index(ei) = lat_ele_num
curr_esize=curr_esize/2 + 1
end do end do
!Now figure out how many lattice points could not be contained in elements !Now figure out how many lattice points could not be contained in elements
allocate(r_atom_lat(3,count(lat_points))) allocate(r_atom_lat(3,count(lat_points)))
lat_atom_num = 0 lat_atom_num = 0

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