| 2 |
|
|
| 3 |
|
use definitions |
| 4 |
|
use do_Forces, only: setRlistDF |
| 5 |
– |
use dipole_dipole, only: setCutoffsDipole |
| 5 |
|
use reaction_field, only: setCutoffsRF |
| 6 |
|
use lj, only: setCutoffLJ |
| 7 |
|
use eam, only: setCutoffEAM |
| 8 |
+ |
use switcheroo, only: set_switch |
| 9 |
|
implicit none |
| 10 |
|
|
| 11 |
|
PRIVATE |
| 12 |
+ |
|
| 13 |
+ |
#define __FORTRAN90 |
| 14 |
+ |
#include "fSwitchingFunction.h" |
| 15 |
|
|
| 16 |
|
public::cutoffNotify |
| 17 |
|
|
| 18 |
|
contains |
| 19 |
|
|
| 20 |
< |
subroutine cutoffNotify( this_rcut, this_rlist, this_ecr, this_est ) |
| 20 |
> |
subroutine cutoffNotify( this_rcut, this_rsw, this_rlist ) |
| 21 |
|
|
| 22 |
< |
real(kind=dp), intent(in) :: this_rcut, this_rlist, this_ecr, this_est |
| 22 |
> |
real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
| 23 |
|
|
| 24 |
< |
real(kind=dp) :: rtaper, rcut, rlist, ecr |
| 24 |
> |
real(kind=dp) :: rsw, rcut, rlist |
| 25 |
|
integer :: localError |
| 26 |
< |
|
| 27 |
< |
|
| 26 |
> |
logical :: do_shift |
| 27 |
> |
|
| 28 |
|
rcut = this_rcut |
| 29 |
+ |
rsw = this_rsw |
| 30 |
|
rlist = this_rlist |
| 27 |
– |
ecr = this_ecr |
| 28 |
– |
rtaper = this_ecr - this_est |
| 31 |
|
|
| 32 |
+ |
if (rcut .lt. rsw) then |
| 33 |
+ |
write(*,*) 'cutoffNotify warning: cutoffRadius is ', rcut |
| 34 |
+ |
write(*,*) ' but switchingRadius is set larger at ', rsw |
| 35 |
+ |
write(*,*) ' That is probably not what you wanted to do!' |
| 36 |
+ |
endif |
| 37 |
|
|
| 38 |
+ |
if (rlist .lt. rcut) then |
| 39 |
+ |
write(*,*) 'cutoffNotify warning: neighborListRadius is ', rlist |
| 40 |
+ |
write(*,*) ' but cutoffRadius is set larger at ', rcut |
| 41 |
+ |
write(*,*) ' That is probably a programming error!' |
| 42 |
+ |
endif |
| 43 |
+ |
|
| 44 |
+ |
do_shift = .false. |
| 45 |
+ |
if (abs(rcut-rsw) .lt. 0.0001) then |
| 46 |
+ |
write(*,*) 'cutoffNotify info: cutoffRadius and switchingRadius' |
| 47 |
+ |
write(*,*) ' are set to the same value. OOPSE will use' |
| 48 |
+ |
write(*,*) ' shifted Lennard-Jones potentials instead of' |
| 49 |
+ |
write(*,*) ' switching functions.' |
| 50 |
+ |
do_shift = .true. |
| 51 |
+ |
endif |
| 52 |
+ |
|
| 53 |
|
call setRlistDF( rlist ) |
| 54 |
< |
call setCutoffsDipole( ecr, rtaper ) |
| 55 |
< |
call setCutoffsRF( ecr, rtaper ) |
| 56 |
< |
call setCutoffLJ( rcut, localError ) |
| 54 |
> |
call setCutoffsRF( rcut, rsw ) |
| 55 |
> |
call setCutoffLJ( rcut, do_shift, localError ) |
| 56 |
> |
call setCutoffEAM( rcut, localError) |
| 57 |
> |
call set_switch(GROUP_SWITCH, rsw, rcut) |
| 58 |
|
|
| 59 |
|
end subroutine cutoffNotify |
| 60 |
|
|
