20 |
|
|
21 |
|
real(kind=dp) :: rtaper, rcut, rlist, ecr |
22 |
|
integer :: localError |
23 |
< |
|
24 |
< |
|
23 |
> |
|
24 |
|
rcut = this_rcut |
25 |
|
rlist = this_rlist |
26 |
|
ecr = this_ecr |
27 |
|
rtaper = this_ecr - this_est |
28 |
|
|
29 |
+ |
if ((rlist .lt. rcut) .or. (rlist .lt. ecr)) then |
30 |
+ |
write(*,*) 'warning, rlist = ', rlist, ' but rcut, ecr = ', rcut, ecr |
31 |
+ |
endif |
32 |
|
|
33 |
|
call setRlistDF( rlist ) |
34 |
|
call setCutoffsDipole( ecr, rtaper ) |
35 |
|
call setCutoffsRF( ecr, rtaper ) |
36 |
|
call setCutoffLJ( rcut, localError ) |
37 |
+ |
call setCutoffEAM(rcut,localError) |
38 |
|
|
39 |
|
end subroutine cutoffNotify |
40 |
|
|