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use atype_module |
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use vector_class |
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use simulation |
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use status |
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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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|
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PRIVATE |
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real(kind=dp), save :: rrf = 0.0 |
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real(kind=dp), save :: ecr = 0.0 |
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real(kind=dp), save :: rt = 0.0 |
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real(kind=dp), save :: pre = 0.0 |
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logical, save :: dipole_initialized = .false. |
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logical, save :: haveCutoffs = .false. |
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logical, save :: haveMomentMap = .false. |
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|
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|
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public::setCutoffsDipole |
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public::do_dipole_pair |
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|
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type :: MomentList |
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real(kind=DP) :: dipole_moment = 0.0_DP |
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end type MomentList |
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|
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type(MomentList), dimension(:),allocatable :: MomentMap |
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|
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contains |
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|
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subroutine setCutoffsDipole(this_rrf, this_rt) |
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real(kind=dp), intent(in) :: this_rrf, this_rt |
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rrf = this_rrf |
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subroutine setCutoffsDipole(this_ecr, this_rt) |
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real(kind=dp), intent(in) :: this_ecr, this_rt |
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ecr = this_ecr |
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rt = this_rt |
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! pre converts from mu in units of debye to kcal/mol |
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|
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! pre converts from mu in units of debye to kcal/mol |
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pre = 14.38362_dp |
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|
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dipole_initialized = .true. |
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haveCutoffs = .true. |
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return |
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end subroutine setCutoffsDipole |
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|
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subroutine createMomentMap(status) |
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integer :: nAtypes |
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integer :: status |
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integer :: i |
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real (kind=DP) :: thisDP |
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logical :: thisProperty |
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|
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status = 0 |
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|
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nAtypes = getSize(atypes) |
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|
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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|
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if (.not. allocated(MomentMap)) then |
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allocate(MomentMap(nAtypes)) |
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endif |
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|
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do i = 1, nAtypes |
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|
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call getElementProperty(atypes, i, "is_DP", thisProperty) |
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|
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if (thisProperty) then |
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call getElementProperty(atypes, i, "dipole_moment", thisDP) |
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MomentMap(i)%dipole_moment = thisDP |
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endif |
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|
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end do |
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|
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haveMomentMap = .true. |
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|
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end subroutine createMomentMap |
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|
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|
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subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
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do_pot, do_stress) |
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logical :: do_pot, do_stress |
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integer atom1, atom2, me1, me2 |
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integer atom1, atom2, me1, me2, id1, id2 |
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integer :: localError |
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real(kind=dp) :: rij, mu1, mu2 |
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real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
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real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
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|
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3) :: d |
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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,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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|
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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|
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if (.not.dipole_initialized) then |
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write(default_error,*) 'Dipole-dipole not initialized!' |
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if (.not. haveCutoffs) then |
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write(default_error,*) 'Dipole-dipole does not have cutoffs set!' |
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return |
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endif |
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|
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|
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if (.not.haveMomentMap) then |
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localError = 0 |
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call createMomentMap(localError) |
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if ( localError .ne. 0 ) then |
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call handleError("dipole-dipole", "MomentMap creation failed!") |
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return |
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end if |
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endif |
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|
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#ifdef IS_MPI |
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me1 = atid_Row(atom1) |
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ul1(1) = u_l_Row(1,atom1) |
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ul2(3) = u_l(3,atom2) |
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#endif |
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|
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mu1 = MomentMap(me1)%dipole_moment |
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mu2 = MomentMap(me2)%dipole_moment |
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|
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call getElementProperty(atypes, me1, "dipole_moment", mu1) |
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call getElementProperty(atypes, me2, "dipole_moment", mu2) |
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|
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if (rij.le.rrf) then |
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if (rij.le.ecr) then |
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|
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if (rij.lt.rt) then |
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taper = 1.0d0 |
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dtdr = 0.0d0 |
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else |
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taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
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dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
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taper = (ecr + 2.0d0*rij - 3.0d0*rt)*(ecr-rij)**2/ ((ecr-rt)**3) |
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dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-rt)**3) |
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endif |
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|
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r3 = r2*rij |
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r5 = r3*r2 |
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rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
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rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
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u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
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|
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|
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dip2 = pre * mu1 * mu2 |
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dfact1 = 3.0d0*dip2 / r2 |
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dfact2 = 3.0d0*dip2 / r5 |
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|
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|
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vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
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|
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|
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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) + 0.5d0*vterm*taper |
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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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|
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|
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if (do_stress) then |
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|
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< |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
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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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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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|
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! because the d vector is the rj - ri vector, and |
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! because dudx, dudy, dudz are the (positive) force on |