| 19 |
|
logical, save :: simulation_setup_complete = .false. |
| 20 |
|
|
| 21 |
|
integer :: natoms |
| 22 |
+ |
integer, public, save :: nExcludes_Global = 0 |
| 23 |
+ |
integer, public, save :: nExcludes_Local = 0 |
| 24 |
|
real(kind=dp), save :: rcut2 = 0.0_DP |
| 25 |
|
real(kind=dp), save :: rcut6 = 0.0_DP |
| 26 |
|
real(kind=dp), save :: rlist2 = 0.0_DP |
| 27 |
+ |
real(kind=dp), public, dimension(3), save :: box |
| 28 |
|
|
| 29 |
|
#ifdef IS_MPI |
| 30 |
|
real( kind = dp ), allocatable, dimension(:,:), public :: q_Row |
| 45 |
|
real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp |
| 46 |
|
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row |
| 47 |
|
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col |
| 48 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Temp |
| 49 |
|
|
| 50 |
|
integer, allocatable, dimension(:), public :: atid_Row |
| 51 |
|
integer, allocatable, dimension(:), public :: atid_Col |
| 52 |
|
#else |
| 49 |
– |
real( kind = dp ), allocatable, dimension(:,:), public :: rf |
| 53 |
|
integer, allocatable, dimension(:), public :: atid |
| 54 |
|
#endif |
| 55 |
< |
|
| 55 |
> |
real( kind = dp ), allocatable, dimension(:,:), public :: rf |
| 56 |
|
real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp |
| 57 |
|
real(kind = dp), public :: virial_Temp = 0.0_dp |
| 58 |
|
|
| 112 |
|
rcut2 = thisSim%rcut * thisSim%rcut |
| 113 |
|
rcut6 = rcut2 * rcut2 * rcut2 |
| 114 |
|
rlist2 = thisSim%rlist * thisSim%rlist |
| 115 |
+ |
box = thisSim%box |
| 116 |
|
|
| 117 |
|
#ifdef IS_MPI |
| 118 |
|
! We can only set up forces if mpiSimulation has been setup. |
| 199 |
|
subroutine change_box_size(new_box_size) |
| 200 |
|
real(kind=dp), dimension(3) :: new_box_size |
| 201 |
|
thisSim%box = new_box_size |
| 202 |
+ |
box = thisSim%box |
| 203 |
|
end subroutine change_box_size |
| 204 |
|
|
| 205 |
|
function getBox_3d() result(thisBox) |
| 308 |
|
logical :: doesit |
| 309 |
|
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
| 310 |
|
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
| 311 |
< |
end function SimRequiresPrepairCalc |
| 311 |
> |
end function SimUsesDirectionalAtoms |
| 312 |
|
|
| 313 |
|
function SimRequiresPrepairCalc() result(doesit) |
| 314 |
|
logical :: doesit |
| 454 |
|
return |
| 455 |
|
endif |
| 456 |
|
|
| 457 |
+ |
allocate(rf_Temp(ndim,nlocal),stat=alloc_stat) |
| 458 |
+ |
if (alloc_stat /= 0 ) then |
| 459 |
+ |
thisStat = 0 |
| 460 |
+ |
return |
| 461 |
+ |
endif |
| 462 |
|
|
| 463 |
+ |
|
| 464 |
|
#else |
| 465 |
|
|
| 466 |
|
allocate(atid(nlocal),stat=alloc_stat) |
| 469 |
|
return |
| 470 |
|
end if |
| 471 |
|
|
| 472 |
+ |
#endif |
| 473 |
+ |
|
| 474 |
|
allocate(rf(ndim,nlocal),stat=alloc_stat) |
| 475 |
|
if (alloc_stat /= 0 ) then |
| 476 |
|
thisStat = 0 |
| 477 |
|
return |
| 478 |
|
endif |
| 479 |
|
|
| 467 |
– |
#endif |
| 468 |
– |
|
| 480 |
|
end subroutine setupGlobals |
| 481 |
|
|
| 482 |
|
subroutine freeGlobals() |
| 483 |
|
|
| 484 |
|
!We free in the opposite order in which we allocate in. |
| 474 |
– |
#ifdef IS_MPI |
| 485 |
|
|
| 486 |
+ |
if (allocated(rf)) deallocate(rf) |
| 487 |
+ |
#ifdef IS_MPI |
| 488 |
+ |
if (allocated(rf_Temp)) deallocate(rf_Temp) |
| 489 |
|
if (allocated(rf_Col)) deallocate(rf_Col) |
| 490 |
|
if (allocated(rf_Row)) deallocate(rf_Row) |
| 491 |
|
if (allocated(atid_Col)) deallocate(atid_Col) |
| 504 |
|
if (allocated(u_l_Col)) deallocate(u_l_Col) |
| 505 |
|
if (allocated(u_l_Row)) deallocate(u_l_Row) |
| 506 |
|
if (allocated(q_Col)) deallocate(q_Col) |
| 507 |
< |
if (allocated(q_Row)) deallocate(q_Row) |
| 508 |
< |
|
| 509 |
< |
#else |
| 497 |
< |
|
| 498 |
< |
if (allocated(rf)) deallocate(rf) |
| 499 |
< |
if (allocated(atid)) deallocate(atid) |
| 500 |
< |
|
| 507 |
> |
if (allocated(q_Row)) deallocate(q_Row) |
| 508 |
> |
#else |
| 509 |
> |
if (allocated(atid)) deallocate(atid) |
| 510 |
|
#endif |
| 511 |
|
|
| 512 |
|
end subroutine freeGlobals |
