| 1 |
module notifyCutoffs |
| 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 |
| 9 |
use eam, only: setCutoffEAM |
| 10 |
implicit none |
| 11 |
|
| 12 |
PRIVATE |
| 13 |
|
| 14 |
public::cutoffNotify |
| 15 |
|
| 16 |
contains |
| 17 |
|
| 18 |
subroutine cutoffNotify( this_rcut, this_rlist, this_ecr, this_est ) |
| 19 |
|
| 20 |
real(kind=dp), intent(in) :: this_rcut, this_rlist, this_ecr, this_est |
| 21 |
|
| 22 |
real(kind=dp) :: rtaper, rcut, rlist, ecr |
| 23 |
integer :: localError |
| 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 |
|
| 43 |
end module notifyCutoffs |
