| 53 |
|
public :: getRcut |
| 54 |
|
public :: getRlist |
| 55 |
|
public :: getNlocal |
| 56 |
+ |
public :: setSimulation |
| 57 |
|
! public :: setRcut |
| 58 |
|
|
| 59 |
|
interface wrap |
| 82 |
|
real(kind = dp ), intent(in), dimension(3) :: box |
| 83 |
|
real(kind = dp ), intent(in) :: rlist |
| 84 |
|
real(kind = dp ), intent(in) :: rcut |
| 85 |
< |
|
| 85 |
> |
integer :: alloc_stat |
| 86 |
|
if( setsim ) return ! simulation is already initialized |
| 87 |
|
setSim = .true. |
| 88 |
|
|
| 89 |
|
thisSim%nLRParticles = nLRParticles |
| 90 |
|
thisSim%box = box |
| 91 |
|
thisSim%rlist = rlist |
| 92 |
+ |
thisSIm%rlistsq = rlist * rlist |
| 93 |
|
thisSim%rcut = rcut |
| 94 |
|
thisSim%rcutsq = rcut * rcut |
| 95 |
|
thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
| 96 |
< |
|
| 96 |
> |
|
| 97 |
> |
if (.not. allocated(q0)) then |
| 98 |
> |
allocate(q0(3,nLRParticles),stat=alloc_stat) |
| 99 |
> |
endif |
| 100 |
|
end subroutine setSimulation |
| 101 |
|
|
| 102 |
|
function getNparticles() result(nparticles) |
| 141 |
|
|
| 142 |
|
#ifdef MPI |
| 143 |
|
dispmx_tmp = 0.0E0_DP |
| 144 |
< |
do i = 1, nlocal |
| 144 |
> |
do i = 1, thisSim%nLRparticles |
| 145 |
|
dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
| 146 |
|
dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
| 147 |
|
dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
| 149 |
|
call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, & |
| 150 |
|
mpi_max,mpi_comm_world,mpi_err) |
| 151 |
|
#else |
| 152 |
< |
do i = 1, natoms |
| 152 |
> |
|
| 153 |
> |
do i = 1, thisSim%nLRparticles |
| 154 |
|
dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
| 155 |
|
dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
| 156 |
|
dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
| 230 |
|
|
| 231 |
|
thisrcut = thisSim%rcut |
| 232 |
|
if(present(rcut2)) rcut2 = thisSim%rcutsq |
| 233 |
< |
if(present(rcut2)) rcut6 = thisSim%rcut6 |
| 233 |
> |
if(present(rcut6)) rcut6 = thisSim%rcut6 |
| 234 |
|
|
| 235 |
|
end subroutine getRcut |
| 236 |
|
|
| 253 |
|
thisrlist = thisSim%rlist |
| 254 |
|
if(present(rlist2)) rlist2 = thisSim%rlistsq |
| 255 |
|
|
| 256 |
+ |
|
| 257 |
|
end subroutine getRlist |
| 258 |
|
|
| 259 |
|
|
