| 9 |
|
#endif |
| 10 |
|
implicit none |
| 11 |
|
|
| 12 |
< |
real(kind=dp), save :: rrf |
| 12 |
> |
PRIVATE |
| 13 |
> |
|
| 14 |
> |
real(kind=dp), save :: rrf = 1.0_dp |
| 15 |
|
real(kind=dp), save :: rt |
| 16 |
< |
real(kind=dp), save :: dielect |
| 17 |
< |
real(kind=dp), save :: rrfsq |
| 16 |
> |
real(kind=dp), save :: dielect = 1.0_dp |
| 17 |
> |
real(kind=dp), save :: rrfsq = 1.0_dp |
| 18 |
|
real(kind=dp), save :: pre |
| 19 |
< |
logical, save :: rf_initialized = .false. |
| 19 |
> |
logical, save :: rf_initialized = .false., haveCuts = .false. |
| 20 |
> |
logical, save :: haveDie = .false. |
| 21 |
|
|
| 22 |
+ |
PUBLIC::initialize_rf |
| 23 |
+ |
PUBLIC::setCutoffsRF |
| 24 |
+ |
PUBLIC::accumulate_rf |
| 25 |
+ |
PUBLIC::accumulate_self_rf |
| 26 |
+ |
PUBLIC::reaction_field_final |
| 27 |
+ |
PUBLIC::rf_correct_forces |
| 28 |
+ |
|
| 29 |
|
contains |
| 30 |
|
|
| 31 |
< |
subroutine initialize_rf(this_rrf, this_rt, this_dielect) |
| 32 |
< |
real(kind=dp), intent(in) :: this_rrf, this_rt, this_dielect |
| 33 |
< |
|
| 24 |
< |
rrf = this_rrf |
| 25 |
< |
rt = this_rt |
| 31 |
> |
subroutine initialize_rf(this_dielect) |
| 32 |
> |
real(kind=dp), intent(in) :: this_dielect |
| 33 |
> |
|
| 34 |
|
dielect = this_dielect |
| 35 |
+ |
|
| 36 |
+ |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 37 |
|
|
| 38 |
+ |
haveDie = .true. |
| 39 |
+ |
if (haveCuts) rf_initialized = .true. |
| 40 |
+ |
|
| 41 |
+ |
return |
| 42 |
+ |
end subroutine initialize_rf |
| 43 |
+ |
|
| 44 |
+ |
subroutine setCutoffsRF( this_rrf, this_rt ) |
| 45 |
+ |
|
| 46 |
+ |
real(kind=dp), intent(in) :: this_rrf, this_rt |
| 47 |
+ |
|
| 48 |
+ |
rrf = this_rrf |
| 49 |
+ |
rt = this_rt |
| 50 |
+ |
|
| 51 |
|
rrfsq = rrf * rrf |
| 52 |
|
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 53 |
|
|
| 54 |
+ |
haveCuts = .true. |
| 55 |
+ |
if (haveDie) rf_initialized = .true. |
| 56 |
|
|
| 57 |
< |
write(*,*) 'rrf = ', rrf |
| 58 |
< |
write(*,*) 'rt = ', rt |
| 34 |
< |
write(*,*) 'dielect = ', dielect |
| 35 |
< |
write(*,*) 'pre = ', pre |
| 36 |
< |
rf_initialized = .true. |
| 37 |
< |
|
| 38 |
< |
return |
| 39 |
< |
end subroutine initialize_rf |
| 57 |
> |
end subroutine setCutoffsRF |
| 58 |
> |
|
| 59 |
|
|
| 60 |
|
subroutine accumulate_rf(atom1, atom2, rij, u_l) |
| 61 |
|
|
| 190 |
|
real (kind = dp), dimension(3) :: ul2 |
| 191 |
|
real (kind = dp) :: dtdr |
| 192 |
|
real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
| 193 |
< |
integer :: me1, me2 |
| 193 |
> |
integer :: me1, me2, id1, id2 |
| 194 |
|
real (kind = dp) :: mu1, mu2 |
| 195 |
|
|
| 196 |
|
if (.not.rf_initialized) then |
| 257 |
|
#endif |
| 258 |
|
|
| 259 |
|
if (do_stress) then |
| 241 |
– |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
| 260 |
|
|
| 261 |
+ |
#ifdef IS_MPI |
| 262 |
+ |
id1 = tagRow(atom1) |
| 263 |
+ |
id2 = tagColumn(atom2) |
| 264 |
+ |
#else |
| 265 |
+ |
id1 = atom1 |
| 266 |
+ |
id2 = atom2 |
| 267 |
+ |
#endif |
| 268 |
+ |
|
| 269 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 270 |
+ |
|
| 271 |
|
! because the d vector is the rj - ri vector, and |
| 272 |
|
! because dudx, dudy, and dudz are the |
| 273 |
|
! (positive) force on atom i (negative on atom j) we need |
