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 |