| 129 |
|
if (rij.lt.rt) then |
| 130 |
|
taper = 1.0d0 |
| 131 |
|
else |
| 132 |
< |
write(*,*) 'rf in taper region' |
| 132 |
> |
! write(*,*) 'rf in taper region' |
| 133 |
|
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
| 134 |
|
endif |
| 135 |
|
|
| 234 |
|
rfpot = rfpot - 0.5d0 * pre * mu1 * & |
| 235 |
|
(rf(1,a1)*u_l(1,a1) + rf(2,a1)*u_l(2,a1) + rf(3,a1)*u_l(3,a1)) |
| 236 |
|
endif |
| 237 |
< |
|
| 237 |
> |
|
| 238 |
|
return |
| 239 |
|
end subroutine reaction_field_final |
| 240 |
|
|
| 275 |
|
if (rij.lt.rt) then |
| 276 |
|
dtdr = 0.0d0 |
| 277 |
|
else |
| 278 |
< |
write(*,*) 'rf correct in taper region' |
| 278 |
> |
! write(*,*) 'rf correct in taper region' |
| 279 |
|
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 280 |
|
endif |
| 281 |
|
|
