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 |
|
|