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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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end subroutine set_gb_pair_params |
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subroutine do_gb_pair(atom1, atom2, d, r, r2, u_l, pot, f, t, & |
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do_pot, do_stress) |
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subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
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pot, u_l, f, t, do_pot) |
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integer, intent(in) :: atom1, atom2 |
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integer :: id1, id2 |
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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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logical, intent(in) :: do_pot, do_stress |
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real (kind=dp), dimension(3), intent(inout) :: fpair |
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real (kind=dp) :: pot, sw, vpair |
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real (kind=dp), dimension(3,nLocal) :: u_l |
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real (kind=dp), dimension(3,nLocal) :: f |
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real (kind=dp), dimension(3,nLocal) :: t |
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logical, intent(in) :: do_pot |
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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mess1 = gmu*R137 |
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mess2 = R126*gb_mu*gmum |
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dUdx = 4.0d0*gb_eps*enu*(mess1*dBigRdx + mess2*dgpdx) |
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dUdy = 4.0d0*gb_eps*enu*(mess1*dBigRdy + mess2*dgpdy) |
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dUdz = 4.0d0*gb_eps*enu*(mess1*dBigRdz + mess2*dgpdz) |
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dUdx = 4.0d0*gb_eps*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
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dUdy = 4.0d0*gb_eps*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
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dUdz = 4.0d0*gb_eps*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
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dUdu1x = 4.0d0*(R126*depsdu1x + eps*R137*dBigRdu1x) |
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dUdu1y = 4.0d0*(R126*depsdu1y + eps*R137*dBigRdu1y) |
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dUdu1z = 4.0d0*(R126*depsdu1z + eps*R137*dBigRdu1z) |
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dUdu2x = 4.0d0*(R126*depsdu2x + eps*R137*dBigRdu2x) |
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dUdu2y = 4.0d0*(R126*depsdu2y + eps*R137*dBigRdu2y) |
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dUdu2z = 4.0d0*(R126*depsdu2z + eps*R137*dBigRdu2z) |
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dUdu1x = 4.0d0*(R126*depsdu1x + eps*R137*dBigRdu1x)*sw |
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dUdu1y = 4.0d0*(R126*depsdu1y + eps*R137*dBigRdu1y)*sw |
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dUdu1z = 4.0d0*(R126*depsdu1z + eps*R137*dBigRdu1z)*sw |
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dUdu2x = 4.0d0*(R126*depsdu2x + eps*R137*dBigRdu2x)*sw |
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dUdu2y = 4.0d0*(R126*depsdu2y + eps*R137*dBigRdu2y)*sw |
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dUdu2z = 4.0d0*(R126*depsdu2z + eps*R137*dBigRdu2z)*sw |
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#ifdef IS_MPI |
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f_Row(1,atom1) = f_Row(1,atom1) + dUdx |
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t(2,atom2) = t(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
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t(3,atom2) = t(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
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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 (do_pot) then |
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#ifdef IS_MPI |
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pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
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pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126*sw |
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#else |
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pot = pot + 4.0*eps*R126*sw |
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#endif |
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endif |
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if (do_pot) then |
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#ifdef IS_MPI |
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pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126 |
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pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126 |
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vpair = vpair + 4.0*eps*R126 |
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#ifdef IS_MPI |
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id1 = tagRow(atom1) |
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id2 = tagColumn(atom2) |
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#else |
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pot = pot + 4.0*eps*R126 |
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id1 = atom1 |
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id2 = atom2 |
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#endif |
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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fpair(1) = fpair(1) + dUdx |
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fpair(2) = fpair(2) + dUdy |
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fpair(3) = fpair(3) + dUdz |
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endif |
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return |
