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module gb_pair |
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use force_globals |
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use definitions |
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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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real (kind=dp), intent(inout) :: r, r2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp) :: pot |
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real (kind=dp), dimension(:,:) :: u_l |
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real (kind=dp), dimension(:,:) :: f |
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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()) :: f |
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real (kind=dp), dimension(3,getNlocal()) :: t |
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logical, intent(in) :: do_pot, do_stress |
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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#endif |
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if (do_stress) then |
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tau_Temp(1) = tau_Temp(1) + dUdx * d(1) |
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tau_Temp(2) = tau_Temp(2) + dUdx * d(2) |
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tau_Temp(3) = tau_Temp(3) + dUdx * d(3) |
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tau_Temp(4) = tau_Temp(4) + dUdy * d(1) |
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tau_Temp(5) = tau_Temp(5) + dUdy * d(2) |
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tau_Temp(6) = tau_Temp(6) + dUdy * d(3) |
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tau_Temp(7) = tau_Temp(7) + dUdz * d(1) |
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tau_Temp(8) = tau_Temp(8) + dUdz * d(2) |
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tau_Temp(9) = tau_Temp(9) + dUdz * d(3) |
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virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
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! because the d vector is the rj - ri vector, and |
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! because dUdx, dUdy, dUdz are the force on atom i, we need a |
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! negative sign here: |
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tau_Temp(1) = tau_Temp(1) - d(1) * dUdx |
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tau_Temp(2) = tau_Temp(2) - d(1) * dUdy |
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tau_Temp(3) = tau_Temp(3) - d(1) * dUdz |
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tau_Temp(4) = tau_Temp(4) - d(2) * dUdx |
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tau_Temp(5) = tau_Temp(5) - d(2) * dUdy |
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tau_Temp(6) = tau_Temp(6) - d(2) * dUdz |
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tau_Temp(7) = tau_Temp(7) - d(3) * dUdx |
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tau_Temp(8) = tau_Temp(8) - d(3) * dUdy |
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tau_Temp(9) = tau_Temp(9) - d(3) * dUdz |
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virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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endif |
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endif |
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if (do_pot) then |
