| 26 |
|
real( kind = dp ), allocatable,dimension(:,:),save :: q0 |
| 27 |
|
|
| 28 |
|
|
| 29 |
– |
public :: check |
| 30 |
– |
public :: save_nlist |
| 29 |
|
public :: wrap |
| 30 |
|
public :: getBox |
| 31 |
|
public :: getRcut |
| 114 |
|
|
| 115 |
|
thisBox = thisSim%box(dim) |
| 116 |
|
end function getBox_dim |
| 119 |
– |
|
| 120 |
– |
subroutine check(q,update_nlist) |
| 121 |
– |
real( kind = dp ), dimension(:,:) :: q |
| 122 |
– |
integer :: i |
| 123 |
– |
real( kind = DP ) :: dispmx |
| 124 |
– |
logical, intent(out) :: update_nlist |
| 125 |
– |
real( kind = DP ) :: dispmx_tmp |
| 126 |
– |
real( kind = dp ) :: skin_thickness |
| 127 |
– |
integer :: natoms |
| 128 |
– |
|
| 129 |
– |
natoms = thisSim%nLRparticles |
| 130 |
– |
skin_thickness = thisSim%rlist - thisSim%rcut |
| 131 |
– |
dispmx = 0.0E0_DP |
| 132 |
– |
!! calculate the largest displacement of any atom in any direction |
| 133 |
– |
|
| 134 |
– |
#ifdef MPI |
| 135 |
– |
dispmx_tmp = 0.0E0_DP |
| 136 |
– |
do i = 1, thisSim%nLRparticles |
| 137 |
– |
dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
| 138 |
– |
dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
| 139 |
– |
dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
| 140 |
– |
end do |
| 141 |
– |
call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, & |
| 142 |
– |
mpi_max,mpi_comm_world,mpi_err) |
| 143 |
– |
#else |
| 144 |
– |
|
| 145 |
– |
do i = 1, thisSim%nLRparticles |
| 146 |
– |
dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
| 147 |
– |
dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
| 148 |
– |
dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
| 149 |
– |
end do |
| 150 |
– |
#endif |
| 117 |
|
|
| 152 |
– |
!! a conservative test of list skin crossings |
| 153 |
– |
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
| 154 |
– |
|
| 155 |
– |
update_nlist = (dispmx.gt.(skin_thickness)) |
| 156 |
– |
|
| 157 |
– |
end subroutine check |
| 158 |
– |
|
| 159 |
– |
subroutine save_nlist(q) |
| 160 |
– |
real(kind = dp ), dimension(:,:), intent(in) :: q |
| 161 |
– |
integer :: list_size |
| 162 |
– |
|
| 118 |
|
|
| 164 |
– |
list_size = size(q) |
| 165 |
– |
|
| 166 |
– |
if (.not. allocated(q0)) then |
| 167 |
– |
allocate(q0(3,list_size)) |
| 168 |
– |
else if( list_size > size(q0)) then |
| 169 |
– |
deallocate(q0) |
| 170 |
– |
allocate(q0(3,list_size)) |
| 171 |
– |
endif |
| 172 |
– |
|
| 173 |
– |
q0 = q |
| 174 |
– |
|
| 175 |
– |
end subroutine save_nlist |
| 176 |
– |
|
| 177 |
– |
|
| 119 |
|
function wrap_1d(r,dim) result(this_wrap) |
| 120 |
|
|
| 121 |
|
|
