| 1 |
module simulation |
| 2 |
use definitions, ONLY :dp |
| 3 |
#ifdef IS_MPI |
| 4 |
use mpiSimulation |
| 5 |
#endif |
| 6 |
|
| 7 |
implicit none |
| 8 |
PRIVATE |
| 9 |
|
| 10 |
|
| 11 |
|
| 12 |
type, public :: simtype |
| 13 |
PRIVATE |
| 14 |
! SEQUENCE |
| 15 |
!! Number of particles on this processor |
| 16 |
integer :: nLRparticles |
| 17 |
!! Periodic Box |
| 18 |
real ( kind = dp ), dimension(3) :: box |
| 19 |
!! List Cutoff |
| 20 |
real ( kind = dp ) :: rlist = 0.0_dp |
| 21 |
!! Radial cutoff |
| 22 |
real ( kind = dp ) :: rcut = 0.0_dp |
| 23 |
!! List cutoff squared |
| 24 |
real ( kind = dp ) :: rlistsq = 0.0_dp |
| 25 |
!! Radial Cutoff squared |
| 26 |
real ( kind = dp ) :: rcutsq = 0.0_dp |
| 27 |
!! Radial Cutoff^6 |
| 28 |
real ( kind = dp ) :: rcut6 = 0.0_dp |
| 29 |
|
| 30 |
end type simtype |
| 31 |
|
| 32 |
type (simtype), public :: thisSim |
| 33 |
!! Tag for MPI calculations |
| 34 |
integer, allocatable, dimension(:) :: tag |
| 35 |
|
| 36 |
#ifdef IS_MPI |
| 37 |
integer, allocatable, dimension(:) :: tag_row |
| 38 |
integer, allocatable, dimension(:) :: tag_column |
| 39 |
#endif |
| 40 |
|
| 41 |
!! WARNING: use_pbc hardcoded, fixme |
| 42 |
logical :: use_pbc = .true. |
| 43 |
logical :: setSim = .false. |
| 44 |
|
| 45 |
real( kind = dp ), allocatable,dimension(:,:),save :: q0 |
| 46 |
|
| 47 |
public :: check |
| 48 |
public :: save_nlist |
| 49 |
public :: wrap |
| 50 |
public :: getBox |
| 51 |
public :: getRcut |
| 52 |
public :: getRlist |
| 53 |
public :: getNlocal |
| 54 |
! public :: setRcut |
| 55 |
|
| 56 |
interface wrap |
| 57 |
module procedure wrap_1d |
| 58 |
module procedure wrap_3d |
| 59 |
end interface |
| 60 |
|
| 61 |
interface getBox |
| 62 |
module procedure getBox_3d |
| 63 |
module procedure getBox_dim |
| 64 |
end interface |
| 65 |
|
| 66 |
|
| 67 |
|
| 68 |
|
| 69 |
|
| 70 |
|
| 71 |
|
| 72 |
|
| 73 |
|
| 74 |
|
| 75 |
contains |
| 76 |
|
| 77 |
subroutine setSimulation(nLRParticles,box,rlist,rcut) |
| 78 |
integer, intent(in) :: nLRParticles |
| 79 |
real(kind = dp ), intent(in), dimension(3) :: box |
| 80 |
real(kind = dp ), intent(in) :: rlist |
| 81 |
real(kind = dp ), intent(in) :: rcut |
| 82 |
|
| 83 |
if( setsim ) return ! simulation is already initialized |
| 84 |
setSim = .true. |
| 85 |
|
| 86 |
thisSim%nLRParticles = nLRParticles |
| 87 |
thisSim%box = box |
| 88 |
thisSim%rlist = rlist |
| 89 |
thisSim%rcut = rcut |
| 90 |
thisSim%rcutsq = rcut * rcut |
| 91 |
thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
| 92 |
|
| 93 |
end subroutine setSimulation |
| 94 |
|
| 95 |
function getNparticles() result(nparticles) |
| 96 |
integer :: nparticles |
| 97 |
nparticles = thisSim%nLRparticles |
| 98 |
end function getNparticles |
| 99 |
|
| 100 |
|
| 101 |
subroutine change_box_size(new_box_size) |
| 102 |
real(kind=dp), dimension(3) :: new_box_size |
| 103 |
|
| 104 |
thisSim%box = new_box_size |
| 105 |
|
| 106 |
end subroutine change_box_size |
| 107 |
|
| 108 |
|
| 109 |
function getBox_3d() result(thisBox) |
| 110 |
real( kind = dp ), dimension(3) :: thisBox |
| 111 |
thisBox = thisSim%box |
| 112 |
end function getBox_3d |
| 113 |
|
| 114 |
function getBox_dim(dim) result(thisBox) |
| 115 |
integer, intent(in) :: dim |
| 116 |
real( kind = dp ) :: thisBox |
| 117 |
|
| 118 |
thisBox = thisSim%box(dim) |
| 119 |
end function getBox_dim |
| 120 |
|
| 121 |
subroutine check(q,update_nlist) |
| 122 |
real( kind = dp ), dimension(:,:) :: q |
| 123 |
integer :: i |
| 124 |
real( kind = DP ) :: dispmx |
| 125 |
logical, intent(out) :: update_nlist |
| 126 |
real( kind = DP ) :: dispmx_tmp |
| 127 |
real( kind = dp ) :: skin_thickness |
| 128 |
integer :: natoms |
| 129 |
|
| 130 |
natoms = thisSim%nLRparticles |
| 131 |
skin_thickness = thisSim%rlist |
| 132 |
dispmx = 0.0E0_DP |
| 133 |
!! calculate the largest displacement of any atom in any direction |
| 134 |
|
| 135 |
#ifdef MPI |
| 136 |
dispmx_tmp = 0.0E0_DP |
| 137 |
do i = 1, nlocal |
| 138 |
dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
| 139 |
dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
| 140 |
dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
| 141 |
end do |
| 142 |
call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, & |
| 143 |
mpi_max,mpi_comm_world,mpi_err) |
| 144 |
#else |
| 145 |
do i = 1, natoms |
| 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 |
| 151 |
|
| 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 |
|
| 163 |
|
| 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 |
|
| 178 |
function wrap_1d(r,dim) result(this_wrap) |
| 179 |
|
| 180 |
|
| 181 |
real( kind = DP ) :: r |
| 182 |
real( kind = DP ) :: this_wrap |
| 183 |
integer :: dim |
| 184 |
|
| 185 |
if (use_pbc) then |
| 186 |
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
| 187 |
this_wrap = r - thisSim%box(dim)*nint(r/thisSim%box(dim)) |
| 188 |
else |
| 189 |
this_wrap = r |
| 190 |
endif |
| 191 |
|
| 192 |
return |
| 193 |
end function wrap_1d |
| 194 |
|
| 195 |
function wrap_3d(r) result(this_wrap) |
| 196 |
real( kind = dp ), dimension(3), intent(in) :: r |
| 197 |
real( kind = dp ), dimension(3) :: this_wrap |
| 198 |
|
| 199 |
|
| 200 |
if (use_pbc) then |
| 201 |
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
| 202 |
this_wrap = r - thisSim%box*nint(r/thisSim%box) |
| 203 |
else |
| 204 |
this_wrap = r |
| 205 |
endif |
| 206 |
end function wrap_3d |
| 207 |
|
| 208 |
|
| 209 |
|
| 210 |
subroutine getRcut(thisrcut,rcut2,rcut6,status) |
| 211 |
real( kind = dp ), intent(out) :: thisrcut |
| 212 |
real( kind = dp ), intent(out), optional :: rcut2 |
| 213 |
real( kind = dp ), intent(out), optional :: rcut6 |
| 214 |
integer, optional :: status |
| 215 |
|
| 216 |
if (present(status)) status = 0 |
| 217 |
|
| 218 |
if (.not.setSim ) then |
| 219 |
if (present(status)) status = -1 |
| 220 |
return |
| 221 |
end if |
| 222 |
|
| 223 |
thisrcut = thisSim%rcut |
| 224 |
if(present(rcut2)) rcut2 = thisSim%rcutsq |
| 225 |
if(present(rcut2)) rcut6 = thisSim%rcut6 |
| 226 |
|
| 227 |
end subroutine getRcut |
| 228 |
|
| 229 |
|
| 230 |
|
| 231 |
|
| 232 |
subroutine getRlist(thisrlist,rlist2,status) |
| 233 |
real( kind = dp ), intent(out) :: thisrlist |
| 234 |
real( kind = dp ), intent(out), optional :: rlist2 |
| 235 |
|
| 236 |
integer, optional :: status |
| 237 |
|
| 238 |
if (present(status)) status = 0 |
| 239 |
|
| 240 |
if (.not.setSim ) then |
| 241 |
if (present(status)) status = -1 |
| 242 |
return |
| 243 |
end if |
| 244 |
|
| 245 |
thisrlist = thisSim%rlist |
| 246 |
if(present(rlist2)) rlist2 = thisSim%rlistsq |
| 247 |
|
| 248 |
end subroutine getRlist |
| 249 |
|
| 250 |
|
| 251 |
|
| 252 |
pure function getNlocal() result(nlocal) |
| 253 |
integer :: nlocal |
| 254 |
nlocal = thisSim%nLRparticles |
| 255 |
end function getNlocal |
| 256 |
|
| 257 |
|
| 258 |
|
| 259 |
end module simulation |
