4 |
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use definitions |
5 |
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use atype_module |
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use vector_class |
7 |
+ |
use simulation |
8 |
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#ifdef IS_MPI |
9 |
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use mpiSimulation |
10 |
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#endif |
32 |
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end subroutine initialize_dipole |
33 |
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34 |
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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, & |
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do_pot, do_stress) |
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logical :: do_pot, do_stress |
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39 |
– |
integer :: natoms |
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integer atom1, atom2, me1, me2 |
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real(kind=dp) :: rij, mu1, mu2 |
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real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5, pre |
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real( kind = dp ) :: pot |
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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 |
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53 |
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real (kind = dp), dimension(3) :: ul1 |
54 |
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real (kind = dp), dimension(3) :: ul2 |