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!! do_Forces.F90 |
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!! module do_Forces |
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!! Calculates Long Range forces. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: do_Forces.F90,v 1.5 2003-03-07 18:26:30 chuckv Exp $, $Date: 2003-03-07 18:26:30 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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!! @version $Id: do_Forces.F90,v 1.8 2003-03-10 19:26:45 chuckv Exp $, $Date: 2003-03-10 19:26:45 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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contains |
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!! FORCE routine Calculates Lennard Jones forces. |
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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!-------------------------------------------------------------> |
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subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
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!! Position array provided by C, dimensioned by getNlocal |
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real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
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real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
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real( kind = DP ) :: dielectric = 0.0_dp |
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! a rig that need to be fixed. |
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#ifdef IS_MPI |
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real( kind = dp ) :: drdz = 0.0_dp |
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#ifdef IS_MPI |
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if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
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call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
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endif |
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if (Atype_i%is_dp .and. Atype_j%is_dp) then |
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#ifdef IS_MPI |
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call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
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#else |
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call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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ul(:,i), ul(:,j), rt, rrf, pot) |
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#endif |
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if (do_reaction_field) then |
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#ifdef IS_MPI |
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call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
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ulRow(:i), ulCol(:,j), rt, rrf) |
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endif |
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endif |
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if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
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call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
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endif |
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#else |
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if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
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call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
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endif |
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if (Atype_i%is_dp .and. Atype_j%is_dp) then |
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call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
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ul(:,i), ul(:,j), rt, rrf, pot) |
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if (do_reaction_field) then |
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call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
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ul(:,i), ul(:,j), rt, rrf) |
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#endif |
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endif |
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endif |
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if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
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call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
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call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
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endif |
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#endif |
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#ifdef IS_MPI |
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eRow(i) = eRow(i) + pot*0.5 |
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fx = dudr * drdx |
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fy = dudr * drdy |
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fz = dudr * drdz |
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#ifdef IS_MPI |
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fCol(1,j) = fCol(1,j) - fx |
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end subroutine zero_module_variables |
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#ifdef IS_MPI |
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!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
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!! We don't want 2 processors doing the same i j pair twice. |
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!! Also checks to see if i and j are the same particle. |
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function mpi_cycle_jLoop(i,j) result(do_cycle) |
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function checkExcludes(atom1,atom2) result(do_cycle) |
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!--------------- Arguments-------------------------- |
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! Index i |
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integer,intent(in) :: i |
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integer,intent(in) :: atom1 |
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! Index j |
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integer,intent(in) :: j |
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integer,intent(in), optional :: atom2 |
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! Result do_cycle |
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logical :: do_cycle |
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!--------------- Local variables-------------------- |
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integer :: tag_i |
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integer :: tag_j |
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!--------------- END DECLARATIONS------------------ |
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tag_i = tagRow(i) |
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integer :: i |
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!--------------- END DECLARATIONS------------------ |
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do_cycle = .false. |
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#ifdef IS_MPI |
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tag_i = tagRow(atom1) |
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#else |
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tag_i = tag(atom1) |
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#endif |
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!! Check global excludes first |
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if (.not. present(atom2)) then |
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do i = 1,nGlobalExcludes |
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if (excludeGlobal(i) == tag_i) then |
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do_cycle = .true. |
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return |
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end if |
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end do |
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return !! return after checking globals |
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end if |
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!! we return if j not present here. |
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tag_j = tagColumn(j) |
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do_cycle = .false. |
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if (tag_i == tag_j) then |
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do_cycle = .true. |
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else |
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if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
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endif |
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end function mpi_cycle_jLoop |
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#endif |
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do i = 1, nLocalExcludes |
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if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
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do_cycle = .true. |
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return |
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end if |
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end do |
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end function checkExcludes |
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end module do_Forces |
