| 30 |
|
rlist = this_rlist |
| 31 |
|
|
| 32 |
|
if (rcut .lt. rsw) then |
| 33 |
< |
write(*,*) 'warning, rcut = ', rcut, ' but rsw = ', rsw |
| 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(*,*) 'warning, rlist = ', rlist, ' but rcut = ', rcut |
| 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 |
| 44 |
– |
write(*,*) 'rcut, rsw, do_shift = ', rcut, rsw, do_shift |
| 52 |
|
|
| 53 |
|
call setRlistDF( rlist ) |
| 54 |
|
call setCutoffsRF( rcut, rsw ) |
