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use definitions |
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use atype_module |
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use vector_class |
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+ |
use simulation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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integer, intent(in) :: atom1, atom2 |
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real (kind = dp), intent(in) :: rij |
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< |
real (kind = dp), dimension(:,:) :: u_l |
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> |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
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integer :: me1, me2 |
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real (kind = dp) :: taper, mu1, mu2 |
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integer, intent(in) :: atom1 |
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real(kind=dp), intent(in) :: mu1 |
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< |
real(kind=dp), dimension(:,:) :: u_l |
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> |
real(kind=dp), dimension(3,getNlocal()) :: u_l |
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!! should work for both MPI and non-MPI version since this is not pairwise. |
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rf(1,atom1) = rf(1,atom1) + u_l(1,atom1)*mu1 |
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real (kind=dp), intent(in) :: mu1 |
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real (kind=dp), intent(inout) :: rfpot |
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logical, intent(in) :: do_pot |
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< |
real (kind = dp), dimension(:,:) :: u_l |
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< |
real (kind = dp), dimension(:,:) :: t |
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> |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
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> |
real (kind = dp), dimension(3,getNlocal()) :: t |
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if (.not.rf_initialized) then |
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write(default_error,*) 'Reaction field not initialized!' |
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integer, intent(in) :: atom1, atom2 |
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real(kind=dp), dimension(3), intent(in) :: d |
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real(kind=dp), intent(in) :: rij |
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< |
real( kind = dp ), dimension(:,:) :: u_l |
| 166 |
< |
real( kind = dp ), dimension(:,:) :: f |
| 165 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 166 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: f |
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logical, intent(in) :: do_stress |
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real (kind = dp), dimension(3) :: ul1 |
