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module langevin_cluster_list |
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use parameter |
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use simulation, ONLY : nlocal |
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use velocity, ONLY : get_com |
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use definitions, ONLY : DP, ndim |
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#ifdef MPI |
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use mpi_module |
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#endif |
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IMPLICIT NONE |
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|
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logical, allocatable, dimension(:) :: langevin_list |
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integer, allocatable, dimension(:) :: radial_distance |
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|
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contains |
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subroutine init_langevin_list(list_size) |
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integer, intent(in) :: list_size |
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allocate(langevin_list(list_size)) |
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allocate(radial_distance(list_size)) |
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end subroutine init_langevin_list |
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|
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subroutine delete_langevin_list() |
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deallocate(langevin_list) |
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deallocate(radial_distance) |
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end subroutine delete_langevin_list |
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|
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subroutine create_langevin_list |
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use simulation, ONLY : q, natoms |
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real ( kind = DP ), dimension(ndim) :: this_cm |
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real ( kind = DP ) :: local_max |
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real ( kind = DP ) :: radial_max |
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real ( kind = DP ) :: radial_max_skin |
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real ( kind = DP ) :: radial_min_skin |
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real ( kind = DP ) :: ricmsq |
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real ( kind = DP ) :: this_dist |
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real ( kind = DP ), dimension(ndim) :: ricm |
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integer :: i,dim |
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|
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langevin_list = .false. |
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local_max = 0.0E0_DP |
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this_cm = get_com() |
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radial_distance = 0.0E0_DP |
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|
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if (.not. use_langevin_skin) then |
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langevin_list = .true. |
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return |
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end if |
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|
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if (sim_type == 'liquid') then |
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langevin_list = .true. |
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endif |
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|
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!. find max radius of cluster |
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do i = 1,nlocal |
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ricmsq = 0.0E0_DP |
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ricm(1:ndim) = q(1:ndim,i) - this_cm(1:ndim) |
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do dim = 1,ndim |
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ricmsq = ricmsq + ricm(dim)*ricm(dim) |
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end do |
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radial_distance(i) = sqrt(ricmsq) |
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this_dist = radial_distance(i) |
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local_max = max(this_dist,local_max) |
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end do |
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|
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#ifdef MPI |
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call mpi_allreduce(local_max,radial_max,1,mpi_double_precision, & |
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mpi_max,mpi_comm_world,mpi_err) |
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#else |
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radial_max = local_max |
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#endif |
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radial_max_skin = radial_max + langevin_skin_delta |
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radial_min_skin = radial_max - langevin_skin_delta |
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|
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do i = 1, nlocal |
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if ( (radial_distance(i) <= radial_max_skin) & |
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.AND. & |
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(radial_distance(i) >= radial_min_skin)) then |
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|
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langevin_list(i) = .true. |
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endif |
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end do |
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|
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end subroutine create_langevin_list |
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|
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|
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|
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end module langevin_cluster_list |
