| 4 |
|
use definitions |
| 5 |
|
use atype_module |
| 6 |
|
use vector_class |
| 7 |
+ |
use simulation |
| 8 |
|
#ifdef IS_MPI |
| 9 |
|
use mpiSimulation |
| 10 |
|
#endif |
| 32 |
|
end subroutine initialize_dipole |
| 33 |
|
|
| 34 |
|
|
| 35 |
< |
subroutine do_dipole_pair(natoms, atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
| 35 |
> |
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
| 36 |
|
do_pot, do_stress) |
| 37 |
|
|
| 38 |
|
logical :: do_pot, do_stress |
| 39 |
|
|
| 39 |
– |
integer :: natoms |
| 40 |
|
integer atom1, atom2, me1, me2 |
| 41 |
|
real(kind=dp) :: rij, mu1, mu2 |
| 42 |
|
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5, pre |
| 46 |
|
|
| 47 |
|
real( kind = dp ) :: pot |
| 48 |
|
real( kind = dp ), dimension(3) :: d |
| 49 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
| 50 |
< |
real( kind = dp ), dimension(:,:) :: f |
| 51 |
< |
real( kind = dp ), dimension(:,:) :: t |
| 49 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 50 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 51 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 52 |
|
|
| 53 |
|
real (kind = dp), dimension(3) :: ul1 |
| 54 |
|
real (kind = dp), dimension(3) :: ul2 |
