| 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 |
|
|
| 34 |
– |
|
| 37 |
|
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
| 38 |
|
do_pot, do_stress) |
| 39 |
|
|
| 40 |
|
logical :: do_pot, do_stress |
| 41 |
|
|
| 42 |
< |
integer atom1, atom2, me1, me2 |
| 42 |
> |
integer atom1, atom2, me1, me2, id1, id2 |
| 43 |
|
real(kind=dp) :: rij, mu1, mu2 |
| 44 |
|
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
| 45 |
|
real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
| 175 |
|
t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 176 |
|
t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 177 |
|
#endif |
| 178 |
< |
|
| 178 |
> |
|
| 179 |
|
if (do_stress) then |
| 180 |
|
|
| 181 |
< |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
| 181 |
> |
#ifdef IS_MPI |
| 182 |
> |
id1 = tagRow(atom1) |
| 183 |
> |
id2 = tagColumn(atom2) |
| 184 |
> |
#else |
| 185 |
> |
id1 = atom1 |
| 186 |
> |
id2 = atom2 |
| 187 |
> |
#endif |
| 188 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 189 |
|
|
| 190 |
|
! because the d vector is the rj - ri vector, and |
| 191 |
|
! because dudx, dudy, dudz are the (positive) force on |
