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 |
|
|
92 |
|
thisSim%rcut = rcut |
93 |
|
thisSim%rcutsq = rcut * rcut |
94 |
|
thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
95 |
< |
|
95 |
> |
|
96 |
> |
if (.not. allocated(q0)) then |
97 |
> |
allocate(q0(3,nLRParticles),stat=alloc_stat) |
98 |
> |
endif |
99 |
|
end subroutine setSimulation |
100 |
|
|
101 |
|
function getNparticles() result(nparticles) |
140 |
|
|
141 |
|
#ifdef MPI |
142 |
|
dispmx_tmp = 0.0E0_DP |
143 |
< |
do i = 1, nlocal |
143 |
> |
do i = 1, thisSim%nLRparticles |
144 |
|
dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
145 |
|
dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
146 |
|
dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
148 |
|
call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, & |
149 |
|
mpi_max,mpi_comm_world,mpi_err) |
150 |
|
#else |
151 |
< |
do i = 1, natoms |
151 |
> |
|
152 |
> |
do i = 1, thisSim%nLRparticles |
153 |
|
dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
154 |
|
dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
155 |
|
dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
229 |
|
|
230 |
|
thisrcut = thisSim%rcut |
231 |
|
if(present(rcut2)) rcut2 = thisSim%rcutsq |
232 |
< |
if(present(rcut2)) rcut6 = thisSim%rcut6 |
232 |
> |
if(present(rcut6)) rcut6 = thisSim%rcut6 |
233 |
|
|
234 |
|
end subroutine getRcut |
235 |
|
|