| 2 |
|
|
| 3 |
|
use definitions |
| 4 |
|
use do_Forces, only: setRlistDF |
| 5 |
– |
use charge_charge, only: setCutoffsCharge |
| 6 |
– |
use dipole_dipole, only: setCutoffsDipole |
| 5 |
|
use reaction_field, only: setCutoffsRF |
| 6 |
|
use lj, only: setCutoffLJ |
| 7 |
|
use eam, only: setCutoffEAM |
| 23 |
|
|
| 24 |
|
real(kind=dp) :: rsw, rcut, rlist |
| 25 |
|
integer :: localError |
| 26 |
+ |
logical :: do_shift |
| 27 |
|
|
| 28 |
|
rcut = this_rcut |
| 29 |
|
rsw = this_rsw |
| 36 |
|
if (rlist .lt. rcut) then |
| 37 |
|
write(*,*) 'warning, rlist = ', rlist, ' but rcut = ', rcut |
| 38 |
|
endif |
| 39 |
+ |
|
| 40 |
+ |
do_shift = .false. |
| 41 |
+ |
if (abs(rcut-rsw) .lt. 0.0001) then |
| 42 |
+ |
do_shift = .true. |
| 43 |
+ |
endif |
| 44 |
|
|
| 45 |
|
call setRlistDF( rlist ) |
| 42 |
– |
call setCutoffsCharge( rcut, rsw ) |
| 43 |
– |
call setCutoffsDipole( rcut, rsw ) |
| 46 |
|
call setCutoffsRF( rcut, rsw ) |
| 47 |
< |
call setCutoffLJ( rcut, localError ) |
| 47 |
> |
call setCutoffLJ( rcut, do_shift, localError ) |
| 48 |
|
call setCutoffEAM( rcut, localError) |
| 49 |
|
call set_switch(GROUP_SWITCH, rsw, rcut) |
| 50 |
|
|
