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use definitions |
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use forceGlobals |
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use atype_typedefs |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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contains |
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subroutine dipole_dipole(atom1, atom2, atype1, atype2, dx, dy, dz, rij, & |
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ul1, ul2, rt, rrf, pot) |
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subroutine do_dipole_pair(atom1, atom2, atype1, atype2, dx, dy, dz, rij, & |
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rt, rrf, pot, u_l, f, t) |
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integer atom1, atom2 |
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double precision dx, dy, dz, rij |
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double precision dfact1, dfact2, dip2, r2, r3, r5, pre |
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double precision dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
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double precision dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 |
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double precision taper, dtdr, vterm |
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|
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real( kind = dp ) :: pot, rt, rrf |
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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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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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type (atype), pointer :: atype1 |
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type (atype), pointer :: atype2 |
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#ifdef IS_MPI |
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ul1(1) = u_l_Row(1,atom1) |
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ul1(2) = u_l_Row(2,atom1) |
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ul1(3) = u_l_Row(3,atom1) |
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|
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ul2(1) = u_l_Col(1,atom2) |
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ul2(2) = u_l_Col(2,atom2) |
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ul2(3) = u_l_Col(3,atom2) |
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#else |
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ul1(1) = u_l(1,atom1) |
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ul1(2) = u_l(2,atom1) |
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ul1(3) = u_l(3,atom1) |
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|
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ul1(1) = u_l(1,atom2) |
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ul1(2) = u_l(2,atom2) |
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ul1(3) = u_l(3,atom2) |
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#endif |
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! pre converts from mu in units of debye to kcal/mol |
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pre = 14.38362d0 |
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vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
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#ifdef IS_MPI |
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pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
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pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*taper |
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#else |
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pot = pot + vterm*taper |
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#endif |
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dudx = (-dfact1 * dx * ((u1dotu2/r3) - & |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
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#ifdef IS_MPI |
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fRow(1,atom1) = fRow(1,atom1) + dudx |
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fRow(2,atom1) = fRow(2,atom1) + dudy |
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fRow(3,atom1) = fRow(3,atom1) + dudz |
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f_Row(1,atom1) = f_Row(1,atom1) + dudx |
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f_Row(2,atom1) = f_Row(2,atom1) + dudy |
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f_Row(3,atom1) = f_Row(3,atom1) + dudz |
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fCol(1,atom2) = fCol(1,atom2) - dudx |
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fCol(2,atom2) = fCol(2,atom2) - dudy |
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fCol(3,atom2) = fCol(3,atom2) - dudz |
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f_Col(1,atom2) = f_Col(1,atom2) - dudx |
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f_Col(2,atom2) = f_Col(2,atom2) - dudy |
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f_Col(3,atom2) = f_Col(3,atom2) - dudz |
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tRow(1,atom1) = tRow(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
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tRow(2,atom1) = tRow(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
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tRow(3,atom1) = tRow(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
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t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
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t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
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t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
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tCol(1,atom2) = tCol(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
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tCol(2,atom2) = tCol(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
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tCol(3,atom2) = tCol(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
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t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
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t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
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t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
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#else |
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fTemp(1,atom1) = fTemp(1,atom1) + dudx |
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fTemp(2,atom1) = fTemp(2,atom1) + dudy |
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fTemp(3,atom1) = fTemp(3,atom1) + dudz |
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f(1,atom1) = f(1,atom1) + dudx |
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f(2,atom1) = f(2,atom1) + dudy |
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f(3,atom1) = f(3,atom1) + dudz |
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fTemp(1,atom2) = fTemp(1,atom2) - dudx |
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fTemp(2,atom2) = fTemp(2,atom2) - dudy |
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fTemp(3,atom2) = fTemp(3,atom2) - dudz |
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f(1,atom2) = f(1,atom2) - dudx |
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f(2,atom2) = f(2,atom2) - dudy |
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f(3,atom2) = f(3,atom2) - dudz |
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136 |
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tTemp(1,atom1) = tTemp(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
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tTemp(2,atom1) = tTemp(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
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tTemp(3,atom1) = tTemp(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
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t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
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t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
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t(3,atom1) = t(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
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tTemp(1,atom2) = tTemp(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
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tTemp(2,atom2) = tTemp(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
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tTemp(3,atom2) = tTemp(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
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t(1,atom2) = t(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
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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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tauTemp(1) = tauTemp(1) + dudx * dx |
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tauTemp(2) = tauTemp(2) + dudx * dy |
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tauTemp(3) = tauTemp(3) + dudx * dz |
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tauTemp(4) = tauTemp(4) + dudy * dx |
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tauTemp(5) = tauTemp(5) + dudy * dy |
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tauTemp(6) = tauTemp(6) + dudy * dz |
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tauTemp(7) = tauTemp(7) + dudz * dx |
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tauTemp(8) = tauTemp(8) + dudz * dy |
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tauTemp(9) = tauTemp(9) + dudz * dz |
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virialTemp = virialTemp + ( tauTemp(1) + tauTemp(5) + tauTemp(9) ) |
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if (doStress()) then |
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tau_Temp(1) = tau_Temp(1) + dudx * dx |
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tau_Temp(2) = tau_Temp(2) + dudx * dy |
148 |
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tau_Temp(3) = tau_Temp(3) + dudx * dz |
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tau_Temp(4) = tau_Temp(4) + dudy * dx |
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tau_Temp(5) = tau_Temp(5) + dudy * dy |
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tau_Temp(6) = tau_Temp(6) + dudy * dz |
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tau_Temp(7) = tau_Temp(7) + dudz * dx |
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tau_Temp(8) = tau_Temp(8) + dudz * dy |
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tau_Temp(9) = tau_Temp(9) + dudz * dz |
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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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return |
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end subroutine dipole_dipole |
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161 |
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end subroutine do_dipole_pair |
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163 |
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end module dipole_dipole |