| 19 |
|
|
| 20 |
|
contains |
| 21 |
|
|
| 22 |
< |
subroutine cutoffNotify( this_rcut, this_rlist, this_ecr, this_est ) |
| 22 |
> |
subroutine cutoffNotify( this_rcut, this_rsw, this_rlist ) |
| 23 |
|
|
| 24 |
< |
real(kind=dp), intent(in) :: this_rcut, this_rlist, this_ecr, this_est |
| 24 |
> |
real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
| 25 |
|
|
| 26 |
< |
real(kind=dp) :: rtaper, rcut, rlist, ecr |
| 26 |
> |
real(kind=dp) :: rsw, rcut, rlist |
| 27 |
|
integer :: localError |
| 28 |
|
|
| 29 |
|
rcut = this_rcut |
| 30 |
+ |
rsw = this_rsw |
| 31 |
|
rlist = this_rlist |
| 31 |
– |
ecr = this_ecr |
| 32 |
– |
rtaper = this_ecr - this_est |
| 32 |
|
|
| 33 |
< |
if ((rlist .lt. rcut) .or. (rlist .lt. ecr)) then |
| 34 |
< |
write(*,*) 'warning, rlist = ', rlist, ' but rcut, ecr = ', rcut, ecr |
| 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( ecr, rtaper ) |
| 43 |
< |
call setCutoffsDipole( ecr, rtaper ) |
| 44 |
< |
call setCutoffsRF( ecr, rtaper ) |
| 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) |
| 46 |
> |
call setCutoffEAM( rcut, localError) |
| 47 |
> |
call set_switch(GROUP_SWITCH, rsw, rcut) |
| 48 |
|
|
| 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 |
– |
|
| 49 |
|
end subroutine cutoffNotify |
| 50 |
|
|
| 51 |
|
end module notifyCutoffs |
