--- trunk/OOPSE/libmdtools/calc_dipole_dipole.F90 2003/04/04 22:22:30 460 +++ trunk/OOPSE/libmdtools/calc_dipole_dipole.F90 2004/01/15 01:14:55 945 @@ -5,59 +5,115 @@ module dipole_dipole use atype_module use vector_class use simulation + use status #ifdef IS_MPI use mpiSimulation #endif implicit none - real(kind=dp), save :: rrf - real(kind=dp), save :: rt - real(kind=dp), save :: rrfsq - real(kind=dp), save :: pre - logical, save :: dipole_initialized = .false. + PRIVATE + real(kind=dp), save :: ecr = 0.0 + real(kind=dp), save :: rt = 0.0 + real(kind=dp), save :: pre = 0.0 + logical, save :: haveCutoffs = .false. + logical, save :: haveMomentMap = .false. + public::setCutoffsDipole + public::do_dipole_pair + + type :: MomentList + real(kind=DP) :: dipole_moment = 0.0_DP + end type MomentList + + type(MomentList), dimension(:),allocatable :: MomentMap + contains - subroutine initialize_dipole(this_rrf, this_rt) - real(kind=dp), intent(in) :: this_rrf, this_rt - rrf = this_rrf + subroutine setCutoffsDipole(this_ecr, this_rt) + real(kind=dp), intent(in) :: this_ecr, this_rt + ecr = this_ecr rt = this_rt - rrfsq = rrf * rrf - ! pre converts from mu in units of debye to kcal/mol + + ! pre converts from mu in units of debye to kcal/mol pre = 14.38362_dp - dipole_initialized = .true. + haveCutoffs = .true. return - end subroutine initialize_dipole + end subroutine setCutoffsDipole + subroutine createMomentMap(status) + integer :: nAtypes + integer :: status + integer :: i + real (kind=DP) :: thisDP + logical :: thisProperty + status = 0 + + nAtypes = getSize(atypes) + + if (nAtypes == 0) then + status = -1 + return + end if + + if (.not. allocated(MomentMap)) then + allocate(MomentMap(nAtypes)) + endif + + do i = 1, nAtypes + + call getElementProperty(atypes, i, "is_DP", thisProperty) + + if (thisProperty) then + call getElementProperty(atypes, i, "dipole_moment", thisDP) + MomentMap(i)%dipole_moment = thisDP + endif + + end do + + haveMomentMap = .true. + + end subroutine createMomentMap + + subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & do_pot, do_stress) logical :: do_pot, do_stress - integer atom1, atom2, me1, me2 + integer atom1, atom2, me1, me2, id1, id2 + integer :: localError real(kind=dp) :: rij, mu1, mu2 - real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5, pre + real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 real(kind=dp) :: taper, dtdr, vterm real( kind = dp ) :: pot real( kind = dp ), dimension(3) :: d - real( kind = dp ), dimension(3,getNlocal()) :: u_l - real( kind = dp ), dimension(3,getNlocal()) :: f - real( kind = dp ), dimension(3,getNlocal()) :: t + real( kind = dp ), dimension(3,nLocal) :: u_l + real( kind = dp ), dimension(3,nLocal) :: f + real( kind = dp ), dimension(3,nLocal) :: t real (kind = dp), dimension(3) :: ul1 real (kind = dp), dimension(3) :: ul2 - if (.not.dipole_initialized) then - write(default_error,*) 'Dipole-dipole not initialized!' + if (.not. haveCutoffs) then + write(default_error,*) 'Dipole-dipole does not have cutoffs set!' return endif - + + if (.not.haveMomentMap) then + localError = 0 + call createMomentMap(localError) + if ( localError .ne. 0 ) then + call handleError("dipole-dipole", "MomentMap creation failed!") + return + end if + endif + #ifdef IS_MPI me1 = atid_Row(atom1) ul1(1) = u_l_Row(1,atom1) @@ -80,26 +136,17 @@ contains ul2(3) = u_l(3,atom2) #endif - if( atom1 .eq. 2 )then - write (*,*) 'ul =', ul1(1), ul1(2), ul1(3) - endif + mu1 = MomentMap(me1)%dipole_moment + mu2 = MomentMap(me2)%dipole_moment - if( atom2 .eq. 2 )then - write (*,*) 'ul =', ul2(1), ul2(2), ul2(3) - endif - - - call getElementProperty(atypes, me1, "dipole_moment", mu1) - call getElementProperty(atypes, me2, "dipole_moment", mu2) - - if (rij.le.rrf) then + if (rij.le.ecr) then if (rij.lt.rt) then taper = 1.0d0 dtdr = 0.0d0 else - taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) - dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) + taper = (ecr + 2.0d0*rij - 3.0d0*rt)*(ecr-rij)**2/ ((ecr-rt)**3) + dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-rt)**3) endif r3 = r2*rij @@ -110,7 +157,6 @@ contains u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) dip2 = pre * mu1 * mu2 - dfact1 = 3.0d0*dip2 / r2 dfact2 = 3.0d0*dip2 / r5 @@ -139,24 +185,24 @@ contains (5.0d0*(rdotu1*rdotu2)/r5)) - & dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + & vterm*dtdr*d(3)/rij - + dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper - + dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper - + #ifdef IS_MPI - f_Row(1,atom1) = f_Row(1,atom1) - dudx - f_Row(2,atom1) = f_Row(2,atom1) - dudy - f_Row(3,atom1) = f_Row(3,atom1) - dudz + f_Row(1,atom1) = f_Row(1,atom1) + dudx + f_Row(2,atom1) = f_Row(2,atom1) + dudy + f_Row(3,atom1) = f_Row(3,atom1) + dudz - f_Col(1,atom2) = f_Col(1,atom2) + dudx - f_Col(2,atom2) = f_Col(2,atom2) + dudy - f_Col(3,atom2) = f_Col(3,atom2) + dudz + f_Col(1,atom2) = f_Col(1,atom2) - dudx + f_Col(2,atom2) = f_Col(2,atom2) - dudy + f_Col(3,atom2) = f_Col(3,atom2) - dudz t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z @@ -166,13 +212,13 @@ contains t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x #else - f(1,atom1) = f(1,atom1) - dudx - f(2,atom1) = f(2,atom1) - dudy - f(3,atom1) = f(3,atom1) - dudz + f(1,atom1) = f(1,atom1) + dudx + f(2,atom1) = f(2,atom1) + dudy + f(3,atom1) = f(3,atom1) + dudz - f(1,atom2) = f(1,atom2) + dudx - f(2,atom2) = f(2,atom2) + dudy - f(3,atom2) = f(3,atom2) + dudz + f(1,atom2) = f(1,atom2) - dudx + f(2,atom2) = f(2,atom2) - dudy + f(3,atom2) = f(3,atom2) - dudz t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z @@ -182,18 +228,36 @@ contains t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x #endif - + if (do_stress) then - tau_Temp(1) = tau_Temp(1) + dudx * d(1) - tau_Temp(2) = tau_Temp(2) + dudx * d(2) - tau_Temp(3) = tau_Temp(3) + dudx * d(3) - tau_Temp(4) = tau_Temp(4) + dudy * d(1) - tau_Temp(5) = tau_Temp(5) + dudy * d(2) - tau_Temp(6) = tau_Temp(6) + dudy * d(3) - tau_Temp(7) = tau_Temp(7) + dudz * d(1) - tau_Temp(8) = tau_Temp(8) + dudz * d(2) - tau_Temp(9) = tau_Temp(9) + dudz * d(3) - virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) + +#ifdef IS_MPI + id1 = tagRow(atom1) + id2 = tagColumn(atom2) +#else + id1 = atom1 + id2 = atom2 +#endif + if (molMembershipList(id1) .ne. molMembershipList(id2)) then + + ! because the d vector is the rj - ri vector, and + ! because dudx, dudy, dudz are the (positive) force on + ! atom i (negative on atom j) we need a negative sign here: + + tau_Temp(1) = tau_Temp(1) - d(1) * dudx + tau_Temp(2) = tau_Temp(2) - d(1) * dudy + tau_Temp(3) = tau_Temp(3) - d(1) * dudz + tau_Temp(4) = tau_Temp(4) - d(2) * dudx + tau_Temp(5) = tau_Temp(5) - d(2) * dudy + tau_Temp(6) = tau_Temp(6) - d(2) * dudz + tau_Temp(7) = tau_Temp(7) - d(3) * dudx + tau_Temp(8) = tau_Temp(8) - d(3) * dudy + tau_Temp(9) = tau_Temp(9) - d(3) * dudz + + virial_Temp = virial_Temp + & + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) + + endif endif endif