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