4 |
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use force_globals |
5 |
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use status |
6 |
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use atype_module |
7 |
+ |
use Vector_class |
8 |
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#ifdef IS_MPI |
9 |
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use mpiSimulation |
10 |
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#endif |
84 |
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|
85 |
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86 |
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public :: init_EAM_FF |
87 |
< |
! public :: EAM_new_rcut |
87 |
> |
public :: setCutoffEAM |
88 |
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public :: do_eam_pair |
89 |
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public :: newEAMtype |
90 |
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public :: calc_eam_prepair_rho |
336 |
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|
337 |
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end subroutine allocateEAM |
338 |
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|
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 |
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subroutine clean_EAM() |
353 |
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|
354 |
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! clean non-IS_MPI first |