| 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 |
use switcheroo, only: set_switch |
| 11 |
implicit none |
| 12 |
|
| 13 |
PRIVATE |
| 14 |
|
| 15 |
#define __FORTRAN90 |
| 16 |
#include "fSwitchingFunction.h" |
| 17 |
|
| 18 |
public::cutoffNotify |
| 19 |
|
| 20 |
contains |
| 21 |
|
| 22 |
subroutine cutoffNotify( this_rcut, this_rsw, this_rlist ) |
| 23 |
|
| 24 |
real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
| 25 |
|
| 26 |
real(kind=dp) :: rsw, rcut, rlist |
| 27 |
integer :: localError |
| 28 |
|
| 29 |
rcut = this_rcut |
| 30 |
rsw = this_rsw |
| 31 |
rlist = this_rlist |
| 32 |
|
| 33 |
if (rcut .lt. rsw) then |
| 34 |
write(*,*) 'warning, rcut = ', rcut, ' but rsw = ', rsw |
| 35 |
endif |
| 36 |
|
| 37 |
if (rlist .lt. rcut) then |
| 38 |
write(*,*) 'warning, rlist = ', rlist, ' but rcut = ', rcut |
| 39 |
endif |
| 40 |
|
| 41 |
call setRlistDF( rlist ) |
| 42 |
call setCutoffsCharge( rcut, rsw ) |
| 43 |
call setCutoffsDipole( rcut, rsw ) |
| 44 |
call setCutoffsRF( rcut, rsw ) |
| 45 |
call setCutoffLJ( rcut, localError ) |
| 46 |
call setCutoffEAM( rcut, localError) |
| 47 |
call set_switch(GROUP_SWITCH, rsw, rcut) |
| 48 |
|
| 49 |
end subroutine cutoffNotify |
| 50 |
|
| 51 |
end module notifyCutoffs |
