| 7 |
|
implicit none |
| 8 |
|
PRIVATE |
| 9 |
|
|
| 10 |
+ |
#define __FORTRAN90 |
| 11 |
+ |
#include "../headers/fsimulation.h" |
| 12 |
|
|
| 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 |
– |
|
| 13 |
|
type (simtype), public :: thisSim |
| 14 |
|
!! Tag for MPI calculations |
| 15 |
|
integer, allocatable, dimension(:) :: tag |
| 19 |
|
integer, allocatable, dimension(:) :: tag_column |
| 20 |
|
#endif |
| 21 |
|
|
| 22 |
+ |
!! WARNING: use_pbc hardcoded, fixme |
| 23 |
+ |
logical :: setSim = .false. |
| 24 |
|
|
| 25 |
< |
logical :: setSim = .false. |
| 26 |
< |
|
| 44 |
< |
real( kind = dp ), allocatable(:,:),save :: q0 |
| 25 |
> |
!! array for saving previous positions for neighbor lists. |
| 26 |
> |
real( kind = dp ), allocatable,dimension(:,:),save :: q0 |
| 27 |
|
|
| 28 |
< |
public :: check |
| 47 |
< |
public :: save_nlist |
| 28 |
> |
|
| 29 |
|
public :: wrap |
| 30 |
|
public :: getBox |
| 31 |
|
public :: getRcut |
| 32 |
< |
public :: setRcut |
| 32 |
> |
public :: getRlist |
| 33 |
> |
public :: getNlocal |
| 34 |
> |
public :: setSimulation |
| 35 |
> |
public :: isEnsemble |
| 36 |
> |
public :: isPBC |
| 37 |
> |
public :: getStringLen |
| 38 |
> |
public :: returnMixingRules |
| 39 |
|
|
| 40 |
+ |
! public :: setRcut |
| 41 |
+ |
|
| 42 |
|
interface wrap |
| 43 |
|
module procedure wrap_1d |
| 44 |
|
module procedure wrap_3d |
| 60 |
|
|
| 61 |
|
contains |
| 62 |
|
|
| 63 |
< |
subroutine setSimulation(nLRParticles,box,rlist,rcut) |
| 63 |
> |
subroutine setSimulation(nLRParticles,box,rlist,rcut,ensemble,mixingRule,use_pbc) |
| 64 |
|
integer, intent(in) :: nLRParticles |
| 65 |
< |
real(kind = dp ), intent(in) :: box |
| 65 |
> |
real(kind = dp ), intent(in), dimension(3) :: box |
| 66 |
|
real(kind = dp ), intent(in) :: rlist |
| 67 |
|
real(kind = dp ), intent(in) :: rcut |
| 68 |
< |
|
| 68 |
> |
character( len = stringLen), intent(in) :: ensemble |
| 69 |
> |
character( len = stringLen), intent(in) :: mixingRule |
| 70 |
> |
logical, intent(in) :: use_pbc |
| 71 |
> |
integer :: alloc_stat |
| 72 |
|
if( setsim ) return ! simulation is already initialized |
| 73 |
|
setSim = .true. |
| 74 |
|
|
| 75 |
|
thisSim%nLRParticles = nLRParticles |
| 76 |
|
thisSim%box = box |
| 77 |
|
thisSim%rlist = rlist |
| 78 |
+ |
thisSIm%rlistsq = rlist * rlist |
| 79 |
|
thisSim%rcut = rcut |
| 80 |
|
thisSim%rcutsq = rcut * rcut |
| 81 |
< |
thisSim%rcut6 = rcutsq * rcutsq * rcutsq |
| 81 |
> |
thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
| 82 |
> |
|
| 83 |
> |
thisSim%ensemble = ensemble |
| 84 |
> |
thisSim%mixingRule = mixingRule |
| 85 |
> |
thisSim%use_pbc = use_pbc |
| 86 |
|
|
| 87 |
+ |
if (.not. allocated(q0)) then |
| 88 |
+ |
allocate(q0(3,nLRParticles),stat=alloc_stat) |
| 89 |
+ |
endif |
| 90 |
|
end subroutine setSimulation |
| 91 |
|
|
| 92 |
|
function getNparticles() result(nparticles) |
| 103 |
|
end subroutine change_box_size |
| 104 |
|
|
| 105 |
|
|
| 106 |
< |
elemental function getBox_3d() result(thisBox) |
| 106 |
> |
function getBox_3d() result(thisBox) |
| 107 |
|
real( kind = dp ), dimension(3) :: thisBox |
| 108 |
|
thisBox = thisSim%box |
| 109 |
|
end function getBox_3d |
| 114 |
|
|
| 115 |
|
thisBox = thisSim%box(dim) |
| 116 |
|
end function getBox_dim |
| 117 |
– |
|
| 118 |
– |
subroutine check(update_nlist) |
| 117 |
|
|
| 120 |
– |
integer :: i |
| 121 |
– |
real( kind = DP ) :: dispmx |
| 122 |
– |
logical, intent(out) :: update_nlist |
| 123 |
– |
real( kind = DP ) :: dispmx_tmp |
| 124 |
– |
|
| 125 |
– |
dispmx = 0.0E0_DP |
| 126 |
– |
|
| 127 |
– |
!! calculate the largest displacement of any atom in any direction |
| 128 |
– |
|
| 129 |
– |
#ifdef MPI |
| 130 |
– |
dispmx_tmp = 0.0E0_DP |
| 131 |
– |
do i = 1, nlocal |
| 132 |
– |
dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
| 133 |
– |
dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
| 134 |
– |
dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
| 135 |
– |
end do |
| 136 |
– |
call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, & |
| 137 |
– |
mpi_max,mpi_comm_world,mpi_err) |
| 138 |
– |
#else |
| 139 |
– |
do i = 1, natoms |
| 140 |
– |
dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
| 141 |
– |
dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
| 142 |
– |
dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
| 143 |
– |
end do |
| 144 |
– |
#endif |
| 145 |
– |
|
| 146 |
– |
!! a conservative test of list skin crossings |
| 147 |
– |
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
| 148 |
– |
|
| 149 |
– |
update_nlist = (dispmx.gt.(skin_thickness)) |
| 150 |
– |
|
| 151 |
– |
end subroutine check |
| 152 |
– |
|
| 153 |
– |
subroutine save_nlist(q) |
| 154 |
– |
real(kind = dp ), dimension(:,:), intent(in) :: q |
| 155 |
– |
integer :: list_size |
| 156 |
– |
|
| 118 |
|
|
| 158 |
– |
list_size = size(q) |
| 159 |
– |
|
| 160 |
– |
if (.not. allocated(q0)) then |
| 161 |
– |
allocate(q0(3,list_size)) |
| 162 |
– |
else if( list_size > size(q0)) |
| 163 |
– |
deallocate(q0) |
| 164 |
– |
allocate(q0(3,list_size)) |
| 165 |
– |
endif |
| 166 |
– |
|
| 167 |
– |
q0 = q |
| 168 |
– |
|
| 169 |
– |
end subroutine save_nlist |
| 170 |
– |
|
| 171 |
– |
|
| 119 |
|
function wrap_1d(r,dim) result(this_wrap) |
| 120 |
|
|
| 121 |
|
|
| 133 |
|
return |
| 134 |
|
end function wrap_1d |
| 135 |
|
|
| 136 |
< |
elemental function wrap_3d(r) result(this_wrap) |
| 136 |
> |
function wrap_3d(r) result(this_wrap) |
| 137 |
|
real( kind = dp ), dimension(3), intent(in) :: r |
| 138 |
|
real( kind = dp ), dimension(3) :: this_wrap |
| 139 |
|
|
| 140 |
|
|
| 141 |
< |
if (use_pbc) then |
| 141 |
> |
if (this_sim%use_pbc) then |
| 142 |
|
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
| 143 |
< |
this_wrap(1:3) = r(1:3) - box(1:3)*nint(r(1:3)/box(1:3)) |
| 143 |
> |
this_wrap = r - thisSim%box*nint(r/thisSim%box) |
| 144 |
|
else |
| 145 |
|
this_wrap = r |
| 146 |
|
endif |
| 147 |
|
end function wrap_3d |
| 148 |
|
|
| 149 |
< |
|
| 150 |
< |
|
| 149 |
> |
|
| 150 |
> |
|
| 151 |
|
subroutine getRcut(thisrcut,rcut2,rcut6,status) |
| 152 |
|
real( kind = dp ), intent(out) :: thisrcut |
| 153 |
|
real( kind = dp ), intent(out), optional :: rcut2 |
| 154 |
< |
real( kind = dp ), intent(out), optional :: thisrcut6 |
| 154 |
> |
real( kind = dp ), intent(out), optional :: rcut6 |
| 155 |
|
integer, optional :: status |
| 156 |
|
|
| 157 |
|
if (present(status)) status = 0 |
| 161 |
|
return |
| 162 |
|
end if |
| 163 |
|
|
| 164 |
< |
thisrcut = rcut |
| 165 |
< |
if(present(rcut2)) rcut2 = rcutsq |
| 166 |
< |
if(present(rcut2)) rcut6 = rcut_6 |
| 164 |
> |
thisrcut = thisSim%rcut |
| 165 |
> |
if(present(rcut2)) rcut2 = thisSim%rcutsq |
| 166 |
> |
if(present(rcut6)) rcut6 = thisSim%rcut6 |
| 167 |
|
|
| 168 |
|
end subroutine getRcut |
| 169 |
|
|
| 170 |
+ |
|
| 171 |
+ |
|
| 172 |
+ |
|
| 173 |
+ |
subroutine getRlist(thisrlist,rlist2,status) |
| 174 |
+ |
real( kind = dp ), intent(out) :: thisrlist |
| 175 |
+ |
real( kind = dp ), intent(out), optional :: rlist2 |
| 176 |
|
|
| 177 |
+ |
integer, optional :: status |
| 178 |
|
|
| 179 |
+ |
if (present(status)) status = 0 |
| 180 |
|
|
| 181 |
+ |
if (.not.setSim ) then |
| 182 |
+ |
if (present(status)) status = -1 |
| 183 |
+ |
return |
| 184 |
+ |
end if |
| 185 |
+ |
|
| 186 |
+ |
thisrlist = thisSim%rlist |
| 187 |
+ |
if(present(rlist2)) rlist2 = thisSim%rlistsq |
| 188 |
+ |
|
| 189 |
+ |
|
| 190 |
+ |
end subroutine getRlist |
| 191 |
+ |
|
| 192 |
+ |
|
| 193 |
+ |
|
| 194 |
+ |
pure function getNlocal() result(nlocal) |
| 195 |
+ |
integer :: nlocal |
| 196 |
+ |
nlocal = thisSim%nLRparticles |
| 197 |
+ |
end function getNlocal |
| 198 |
+ |
|
| 199 |
+ |
|
| 200 |
+ |
function isEnsemble(this_ensemble) result(is_this_ensemble) |
| 201 |
+ |
character(len = *) :: this_ensemble |
| 202 |
+ |
logical :: is_this_enemble |
| 203 |
+ |
is_this_ensemble = .false. |
| 204 |
+ |
if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true. |
| 205 |
+ |
end function isEnsemble |
| 206 |
+ |
|
| 207 |
+ |
function returnEnsemble() result(thisEnsemble) |
| 208 |
+ |
character (len = len(thisSim%ensemble)) :: thisEnsemble |
| 209 |
+ |
thisEnsemble = thisSim%ensemble |
| 210 |
+ |
end function returnEnsemble |
| 211 |
+ |
|
| 212 |
+ |
function returnMixingRules() result(thisMixingRule) |
| 213 |
+ |
character (len = len(thisSim%ensemble)) :: thisMixingRule |
| 214 |
+ |
thisMixingRule = thisSim%MixingRule |
| 215 |
+ |
end function returnMixingRules |
| 216 |
+ |
|
| 217 |
+ |
function isPBC() result(PBCset) |
| 218 |
+ |
logical :: PBCset |
| 219 |
+ |
PBCset = .false. |
| 220 |
+ |
if (thisSim%use_pbc) PBCset = .true. |
| 221 |
+ |
end function isPBC |
| 222 |
+ |
|
| 223 |
+ |
pure function getStringLen() result (thislen) |
| 224 |
+ |
integer :: thislen |
| 225 |
+ |
thislen = string_len |
| 226 |
+ |
end function setStringLen |
| 227 |
+ |
|
| 228 |
|
end module simulation |
