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 |
|
|