| 4 |
|
use force_globals |
| 5 |
|
use status |
| 6 |
|
use atype_module |
| 7 |
+ |
use Vector_class |
| 8 |
|
#ifdef IS_MPI |
| 9 |
|
use mpiSimulation |
| 10 |
|
#endif |
| 84 |
|
|
| 85 |
|
|
| 86 |
|
public :: init_EAM_FF |
| 87 |
< |
! public :: EAM_new_rcut |
| 87 |
> |
public :: setCutoffEAM |
| 88 |
|
public :: do_eam_pair |
| 89 |
|
public :: newEAMtype |
| 90 |
|
public :: calc_eam_prepair_rho |
| 336 |
|
|
| 337 |
|
end subroutine allocateEAM |
| 338 |
|
|
| 339 |
+ |
subroutine setCutoffEAM(rcut, status) |
| 340 |
+ |
real(kind=dp) :: rcut |
| 341 |
+ |
integer :: status |
| 342 |
|
|
| 343 |
+ |
if (rcut < EAM_rcut) then |
| 344 |
+ |
EAM_rcut = rcut |
| 345 |
+ |
endif |
| 346 |
+ |
|
| 347 |
+ |
|
| 348 |
+ |
end subroutine setCutoffEAM |
| 349 |
+ |
|
| 350 |
+ |
|
| 351 |
+ |
|
| 352 |
|
subroutine clean_EAM() |
| 353 |
|
|
| 354 |
|
! clean non-IS_MPI first |
