| 2 |
|
|
| 3 |
|
use definitions |
| 4 |
|
use do_Forces, only: setRlistDF |
| 5 |
+ |
use charge_charge, only: setCutoffsCharge |
| 6 |
|
use dipole_dipole, only: setCutoffsDipole |
| 7 |
|
use reaction_field, only: setCutoffsRF |
| 8 |
|
use lj, only: setCutoffLJ |
| 21 |
|
|
| 22 |
|
real(kind=dp) :: rtaper, rcut, rlist, ecr |
| 23 |
|
integer :: localError |
| 24 |
< |
|
| 24 |
< |
|
| 24 |
> |
|
| 25 |
|
rcut = this_rcut |
| 26 |
|
rlist = this_rlist |
| 27 |
|
ecr = this_ecr |
| 28 |
|
rtaper = this_ecr - this_est |
| 29 |
|
|
| 30 |
+ |
if ((rlist .lt. rcut) .or. (rlist .lt. ecr)) then |
| 31 |
+ |
write(*,*) 'warning, rlist = ', rlist, ' but rcut, ecr = ', rcut, ecr |
| 32 |
+ |
endif |
| 33 |
|
|
| 34 |
|
call setRlistDF( rlist ) |
| 35 |
+ |
call setCutoffsCharge( ecr, rtaper ) |
| 36 |
|
call setCutoffsDipole( ecr, rtaper ) |
| 37 |
|
call setCutoffsRF( ecr, rtaper ) |
| 38 |
|
call setCutoffLJ( rcut, localError ) |
| 39 |
+ |
call setCutoffEAM(rcut,localError) |
| 40 |
|
|
| 41 |
|
end subroutine cutoffNotify |
| 42 |
|
|
