| 82 |
|
real(kind=dp), allocatable, dimension(:), public :: mfactCol |
| 83 |
|
real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
| 84 |
|
|
| 85 |
+ |
logical, allocatable, dimension(:) :: simHasAtypeMap |
| 86 |
|
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
| 87 |
|
logical, public, save :: boxIsOrthorhombic |
| 88 |
|
|
| 106 |
|
public :: SimUsesRF |
| 107 |
|
public :: SimRequiresPrepairCalc |
| 108 |
|
public :: SimRequiresPostpairCalc |
| 109 |
< |
|
| 109 |
> |
public :: SimHasAtype |
| 110 |
|
|
| 111 |
|
contains |
| 112 |
|
|
| 458 |
|
molMemberShipList(i) = CmolMembership(i) |
| 459 |
|
enddo |
| 460 |
|
|
| 461 |
< |
if (status == 0) simulation_setup_complete = .true. |
| 461 |
> |
call createSimHasAtype(alloc_stat) |
| 462 |
> |
if (alloc_stat /= 0) then |
| 463 |
> |
status = -1 |
| 464 |
> |
end if |
| 465 |
> |
|
| 466 |
> |
if (status == 0) simulation_setup_complete = .true. |
| 467 |
|
|
| 468 |
|
end subroutine SimulationSetup |
| 469 |
|
|
| 565 |
|
doesit = thisSim%SIM_uses_RF |
| 566 |
|
end function SimRequiresPostpairCalc |
| 567 |
|
|
| 568 |
< |
subroutine InitializeSimGlobals(thisStat) |
| 568 |
> |
! Function returns true if the simulation has this atype |
| 569 |
> |
function SimHasAtype(thisAtype) result(doesit) |
| 570 |
> |
logical :: doesit |
| 571 |
> |
integer :: thisAtype |
| 572 |
> |
doesit = .false. |
| 573 |
> |
if(.not.allocated(SimHasAtypeMap)) return |
| 574 |
> |
|
| 575 |
> |
doesit = SimHasAtypeMap(thisAtype) |
| 576 |
> |
|
| 577 |
> |
end function SimHasAtype |
| 578 |
> |
|
| 579 |
> |
subroutine createSimHasAtype(status) |
| 580 |
> |
integer, intent(out) :: status |
| 581 |
> |
integer :: alloc_stat |
| 582 |
> |
integer :: me_i |
| 583 |
> |
integer :: mpiErrors |
| 584 |
> |
integer :: nAtypes |
| 585 |
> |
status = 0 |
| 586 |
> |
|
| 587 |
> |
nAtypes = getSize(atypes) |
| 588 |
> |
! Setup logical map for atypes in simulation |
| 589 |
> |
if (.not.allocated(SimHasAtypeMap)) then |
| 590 |
> |
allocate(SimHasAtypeMap(nAtypes),stat=alloc_stat) |
| 591 |
> |
if (alloc_stat /= 0 ) then |
| 592 |
> |
status = -1 |
| 593 |
> |
return |
| 594 |
> |
end if |
| 595 |
> |
SimHasAtypeMap = .false. |
| 596 |
> |
end if |
| 597 |
> |
! Loop through the local atoms and grab the atypes present |
| 598 |
> |
do me_i = 1,nLocal |
| 599 |
> |
SimHasAtypeMap(atid(me_i)) = .true. |
| 600 |
> |
end do |
| 601 |
> |
! For MPI, we need to know all possible atypes present in simulation on all |
| 602 |
> |
! processors. Use LOR operation to set map. |
| 603 |
> |
#ifdef IS_MPI |
| 604 |
> |
call mpi_allreduce(SimHasAtypeMap, SimHasAtypeMap, nAtypes, mpi_logical, & |
| 605 |
> |
MPI_LOR, mpi_comm_world, mpiErrors) |
| 606 |
> |
#endif |
| 607 |
> |
|
| 608 |
> |
end subroutine createSimHasAtype |
| 609 |
> |
|
| 610 |
> |
subroutine InitializeSimGlobals(thisStat) |
| 611 |
|
integer, intent(out) :: thisStat |
| 612 |
|
integer :: alloc_stat |
| 613 |
|
|
| 659 |
|
n = nLocal |
| 660 |
|
end function getNlocal |
| 661 |
|
|
| 662 |
+ |
|
| 663 |
+ |
|
| 664 |
+ |
|
| 665 |
+ |
|
| 666 |
|
end module simulation |
