| 10 |
|
#endif |
| 11 |
|
implicit none |
| 12 |
|
|
| 13 |
+ |
PRIVATE |
| 14 |
|
real(kind=dp), save :: rrf = 0.0 |
| 15 |
|
real(kind=dp), save :: rt = 0.0 |
| 16 |
< |
real(kind=dp), save :: rrfsq = 0.0 |
| 16 |
< |
real(kind=dp), save :: pre = 0.0 |
| 16 |
> |
real(kind=dp), save :: pre = 0.0 |
| 17 |
|
logical, save :: dipole_initialized = .false. |
| 18 |
|
|
| 19 |
+ |
|
| 20 |
+ |
public::setCutoffsDipole |
| 21 |
+ |
public::do_dipole_pair |
| 22 |
+ |
|
| 23 |
|
contains |
| 24 |
|
|
| 25 |
< |
subroutine initialize_dipole(this_rrf, this_rt) |
| 25 |
> |
subroutine setCutoffsDipole(this_rrf, this_rt) |
| 26 |
|
real(kind=dp), intent(in) :: this_rrf, this_rt |
| 27 |
|
rrf = this_rrf |
| 28 |
|
rt = this_rt |
| 29 |
< |
rrfsq = rrf * rrf |
| 26 |
< |
! pre converts from mu in units of debye to kcal/mol |
| 29 |
> |
! pre converts from mu in units of debye to kcal/mol |
| 30 |
|
pre = 14.38362_dp |
| 31 |
|
|
| 32 |
|
dipole_initialized = .true. |
| 33 |
|
|
| 34 |
|
return |
| 35 |
< |
end subroutine initialize_dipole |
| 35 |
> |
end subroutine setCutoffsDipole |
| 36 |
|
|
| 37 |
|
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
| 38 |
|
do_pot, do_stress) |
