| 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 |
|
|
| 40 |
|
call setCutoffsDipole( ecr, rtaper ) |
| 41 |
|
call setCutoffsRF( ecr, rtaper ) |
| 42 |
|
call setCutoffLJ( rcut, localError ) |
| 43 |
< |
call setCutoffEAM(rcut,localError) |
| 43 |
> |
call setCutoffEAM(rcut, localError) |
| 44 |
|
|
| 45 |
+ |
if (ecr.gt.rcut) then |
| 46 |
+ |
call set_switch(GROUP_SWITCH, rtaper, ecr) |
| 47 |
+ |
else |
| 48 |
+ |
call set_switch(GROUP_SWITCH, rcut, rcut) |
| 49 |
+ |
endif |
| 50 |
+ |
|
| 51 |
|
end subroutine cutoffNotify |
| 52 |
|
|
| 53 |
|
end module notifyCutoffs |
