| 1 |
mmeineke |
626 |
module notifyCutoffs |
| 2 |
|
|
|
| 3 |
|
|
use definitions |
| 4 |
|
|
use do_Forces, only: setRlistDF |
| 5 |
|
|
use dipole_dipole, only: setCutoffsDipole |
| 6 |
|
|
use reaction_field, only: setCutoffsRF |
| 7 |
|
|
use lj, only: setCutoffLJ |
| 8 |
|
|
|
| 9 |
|
|
implicit none |
| 10 |
|
|
|
| 11 |
|
|
PRIVATE |
| 12 |
|
|
|
| 13 |
|
|
public::cutoffNotify |
| 14 |
|
|
|
| 15 |
|
|
contains |
| 16 |
|
|
|
| 17 |
|
|
subroutine cutoffNotify( this_rcut, this_rlist, this_ecr, this_est ) |
| 18 |
|
|
|
| 19 |
|
|
real(kind=dp), intent(in) :: this_rcut, this_rlist, this_ecr, this_est |
| 20 |
|
|
|
| 21 |
|
|
real(kind=dp) :: rtaper, rcut, rlist, ecr |
| 22 |
|
|
integer :: localError |
| 23 |
|
|
|
| 24 |
|
|
|
| 25 |
|
|
rcut = this_rcut |
| 26 |
|
|
rlist = this_rlist |
| 27 |
|
|
ecr = this_ecr |
| 28 |
|
|
rtaper = this_ecr - this_est |
| 29 |
|
|
|
| 30 |
|
|
|
| 31 |
|
|
call setRlistDF( rlist ) |
| 32 |
|
|
call setCutoffsDipole( ecr, rtaper ) |
| 33 |
|
|
call setCutoffsRF( ecr, rtaper ) |
| 34 |
|
|
call setCutoffLJ( rcut, localError ) |
| 35 |
|
|
|
| 36 |
|
|
end subroutine cutoffNotify |
| 37 |
|
|
|
| 38 |
|
|
end module notifyCutoffs |
