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@ -10,12 +10,12 @@ module mode_create
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implicit none
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character(len=100) :: name, element_type
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character(len=100) :: name, element_type
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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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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), esize_nums, esize_index(10)
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logical :: dup_flag, dim_flag, efill
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logical :: dup_flag, dim_flag, efill(3)
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real(kind=dp), allocatable :: r_lat(:,:,:), r_atom_lat(:,:)
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integer, allocatable :: elat(:)
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@ -46,6 +46,7 @@ module mode_create
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basisnum = 0
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lat_ele_num = 0
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lat_atom_num = 0
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efill(:) = .false.
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!First we parse the command
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call parse_command(arg_pos)
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@ -264,7 +265,30 @@ module mode_create
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end do
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case('efill')
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efill = .true.
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call get_command_argument(arg_pos, textholder)
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select case(trim(adjustl(textholder)))
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case('x')
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efill(1) = .true.
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case('y')
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efill(2) = .true.
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case('z')
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efill(3) = .true.
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case('xy','yx')
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efill(1) = .true.
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efill(2) = .true.
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case('yz','zy')
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efill(2) = .true.
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efill(3) = .true.
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case('xz','zx')
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efill(1) = .true.
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efill(3) = .true.
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case('xyz','xzy','yxz','yzx','zxy','zyx')
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efill(:) = .true.
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case default
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print *, "Error: ", trim(adjustl(textholder)), " is not an acceptable argument for the efill argument"
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stop 3
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end select
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arg_pos = arg_pos + 1
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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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arg_pos = arg_pos -1
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@ -339,16 +363,20 @@ module mode_create
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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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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), r(3), centroid_bd(6)
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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), add
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!Do some value initialization
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max_esize = esize
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do i = 1,3
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centroid_bd(2*i) = -huge(1.0_dp)
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centroid_bd(2*i-1) = huge(1.0_dp)
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end do
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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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if(any(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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@ -485,14 +513,18 @@ module mode_create
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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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exit
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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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else
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exit
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end if
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end do
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if(all(node_in_bd)) then
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!If we are on the first round of element building then we can just add the element if all(node_in_bd) is
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!true
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if(all(node_in_bd).and.(ei==1)) 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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elat(lat_ele_num) = curr_esize
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@ -505,11 +537,60 @@ module mode_create
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end do
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end do
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!Otherwise we have to also do a box boundary check
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else if(all(node_in_bd)) then
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r(:) = 0.0_dp
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add = .false.
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do inod = 1,8
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r = r+ temp_nodes(:,1,inod)/8.0_dp
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end do
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!Here we check to make sure the centroid of the element we are adding is outside of the bounds set
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!by the centroids of the elements of the initial iteration
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do i = 1,3
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if(efill(i)) then
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if((r(i) > centroid_bd(2*i)).or.(r(i) < centroid_bd(2*i-1)))then
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add = .true.
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exit
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end if
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end if
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end do
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if(add) 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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elat(lat_ele_num) = curr_esize
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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 if
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end do
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end do
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end do
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curr_esize=curr_esize-2
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!If we are running efill code, after the first iteration we have to calculate the min and max element centroids in
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!each dimension
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if((ei == 1).and.(any(efill))) then
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do i = 1, lat_ele_num
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!Calculate the current element centroid
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r(:) = 0.0_dp
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do inod = 1,8
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r = r + r_lat(:,inod,i)/8.0_dp
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end do
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!Check to see if it's a min or max
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do o = 1,3
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if(r(o) > centroid_bd(2*o)) centroid_bd(2*o) = r(o)
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if(r(o) < centroid_bd(2*o-1)) centroid_bd(2*o-1) = r(o)
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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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!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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Alex Selimov
4 years ago