CACmb/src/neighbors.f90

module neighbors

    use parameters
    use elements
    use subroutines
    use functions

    integer, allocatable :: nei_list(:,:), nei_num(:)
    real(kind=dp), allocatable :: init_vec(:,:,:), output(:), microrotation(:,:)
    public 
    contains
 
    subroutine build_cell_list(numinlist, r_list, rc_off, cell_num, num_in_cell, cell_list, which_cell)
        !This subroutine builds a cell list based on rc_off
        
        !----------------------------------------Input/output variables-------------------------------------------

        integer, intent(in) :: numinlist !The number of points within r_list

        real(kind=dp), dimension(3,numinlist), intent(in) :: r_list !List of points to be used for the construction of 
                                                                    !the cell list.

        real(kind=dp), intent(in) :: rc_off ! Cutoff radius which dictates the size of the cells

        integer, dimension(3), intent(inout) :: cell_num !Number of cells in each dimension.

        integer, allocatable, intent(inout) :: num_in_cell(:,:,:) !Number of points within each cell

        integer, allocatable, intent(inout) :: cell_list(:,:,:,:) !Index of points from r_list within each cell.

        integer, dimension(3,numinlist), intent(out) :: which_cell !The cell index for each point in r_list

        !----------------------------------------Begin Subroutine -------------------------------------------

        integer :: i, j, cell_lim, c(3)
        real(kind=dp) :: box_len(3)
        integer, allocatable :: resize_cell_list(:,:,:,:)

        !First calculate the number of cells that we need in each dimension
        do i = 1,3
            box_len(i) = box_bd(2*i) - box_bd(2*i-1)
            cell_num(i) = int(box_len(i)/(rc_off/2))+1
        end do 

        !Initialize/allocate variables 
        cell_lim = 10
        allocate(num_in_cell(cell_num(1),cell_num(2),cell_num(3)), cell_list(cell_lim, cell_num(1), cell_num(2), cell_num(3)))

        !Now place points within cell
        do i = 1, numinlist
            !Check to see if the current point is a filler point and if so just skip it
            if(r_list(1,i) < -huge(1.0_dp)+1) cycle

            !c is the position of the cell that the point belongs to 
            do j = 1, 3
                c(j) = int((r_list(j,i)-box_bd(2*j-1))/(rc_off/2)) + 1
            end do

            !Place the index in the correct position, growing if necessary
            num_in_cell(c(1),c(2),c(3)) = num_in_cell(c(1),c(2),c(3)) + 1
            if (num_in_cell(c(1),c(2),c(3)) > cell_lim) then 
                allocate(resize_cell_list(cell_lim+10,cell_num(1),cell_num(2),cell_num(3)))
                resize_cell_list(1:cell_lim, :, :, :) = cell_list
                resize_cell_list(cell_lim+1:, :, :, :) = 0
                call move_alloc(resize_cell_list, cell_list)
            end if

            cell_list(num_in_cell(c(1),c(2),c(3)),c(1),c(2),c(3)) = i
            which_cell(:,i) = c
        end do 

        return
    end subroutine build_cell_list

    subroutine calc_neighbor(rc_off, r_list, n)
        !This function populates the neighbor list in this module
        
        real(kind=dp), intent(in) :: rc_off
        integer, intent(in) :: n
        real(kind=dp), dimension(3,n) :: r_list

        integer :: i, c(3), ci, cj, ck, num_nei, nei
        !Variables for cell list code
        integer, dimension(3) ::cell_num
        integer, allocatable :: num_in_cell(:,:,:), cell_list(:,:,:,:)
        integer :: which_cell(3,n)
        
        !First reallocate the neighbor list codes
        if (allocated(nei_list)) then
            deallocate(nei_list,nei_num)
        end if

        allocate(nei_list(100,n),nei_num(n))

        !Now first pass the position list and and point num to the cell algorithm
        call build_cell_list(n, r_list, rc_off, cell_num, num_in_cell, cell_list, which_cell)

        !Now loop over every point and find it's neighbors
        pointloop: do i = 1, n
            
            !First check to see if the point is a filler point, if so then skip it 
            if(r_list(1,i) < -Huge(-1.0_dp)+1) cycle

            !c is the position of the cell that the point
            c = which_cell(:,i)

            !Loop over all neighboring cells
            do ci = -1, 1, 1
                do cj = -1, 1, 1
                    do ck = -1, 1, 1
                        !First check to make sure that the neighboring cell exists
                        if(any((c + (/ ck, cj, ci /)) == 0)) cycle
                        if( (c(1) + ck > cell_num(1)).or.(c(2) + cj > cell_num(2)).or. &
                            (c(3) + ci > cell_num(3))) cycle

                        do num_nei = 1, num_in_cell(c(1) + ck, c(2) + cj, c(3) + ci)
                            nei = cell_list(num_nei,c(1) + ck, c(2) + cj, c(3) + ci)

                            !Check to make sure the atom isn't the same index as the atom we are checking 
                            !and that the neighbor hasn't already been deleted
                            if((nei /= i)) then 

                                !Now check to see if it is in the cutoff radius, if it is add it to the neighbor list for that
                                !atom and calculate the initial neighbor vector
                                if (norm2(r_list(:,nei)-r_list(:,i)) < rc_off) then 
                                    
                                    nei_num(i) = nei_num(i) + 1
                                    nei_list(nei_num(i), i) = nei

                                end if
                            end if
                        end do 
                    end do
                end do
            end do

        end do pointloop

        return
    end subroutine calc_neighbor

end module neighbors