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 ) |