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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 1.1.1.1 2003-03-21 17:42:12 mmeineke Exp $, $Date: 2003-03-21 17:42:12 $, $Name: not supported by cvs2svn $, $Revision: 1.1.1.1 $ |
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!! @version $Id: do_Forces.F90,v 1.6 2003-03-31 22:09:39 chuckv Exp $, $Date: 2003-03-31 22:09:39 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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module do_Forces |
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use force_globals |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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logical :: do_pot |
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logical :: do_stress |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local = 0.0_dp |
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integer :: nrow |
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integer :: ncol |
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#endif |
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inner: do j = i+1, natoms |
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if (skipThisPair(i,j)) cycle inner |
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if (skipThisPair(i,j)) cycle inner |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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if (rijsq < rlistsq) then |
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nlist = nlist + 1 |
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#ifdef IS_MPI |
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!!distribute forces |
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call scatter(f_Row,f,plan_row3d) |
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f_temp = 0.0_dp |
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call scatter(f_Row,f_temp,plan_row3d) |
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do i = 1,nlocal |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
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end do |
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f_temp = 0.0_dp |
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call scatter(f_Col,f_temp,plan_col3d) |
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do i = 1,nlocal |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
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end do |
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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
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call scatter(t_Row,t,plan_row3d) |
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t_temp = 0.0_dp |
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call scatter(t_Row,t_temp,plan_row3d) |
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do i = 1,nlocal |
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t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
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end do |
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t_temp = 0.0_dp |
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call scatter(t_Col,t_temp,plan_col3d) |
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do i = 1,nlocal |
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if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
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call scatter(pot_Row, pot_Temp, plan_row) |
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! scatter/gather pot_local into all other procs |
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! add resultant to get total pot |
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do i = 1, nlocal |
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pot_local = pot_local + pot_Temp(i) |
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enddo |
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pot_Temp = 0.0_DP |
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– |
pot_Temp = 0.0_DP |
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– |
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call scatter(pot_Col, pot_Temp, plan_col) |
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do i = 1, nlocal |
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pot_local = pot_local + pot_Temp(i) |
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enddo |
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endif |
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#endif |
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call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
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do_pot, do_stress) |
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– |
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if (FF_uses_RF .and. SimUsesRF()) then |
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call accumulate_rf(i, j, r, u_l) |
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call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
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endif |
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endif |
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call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
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call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
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if ( is_Sticky_i .and. is_Sticky_j ) then |
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call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
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do_pot, do_stress) |
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d_old = d |
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! Wrap back into periodic box if necessary |
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if ( SimUsesPBC() ) then |
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d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
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int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
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endif |
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r_sq = dot_product(d,d) |
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end subroutine zero_work_arrays |
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function skipThisPair(atom1, atom2) result(skip_it) |
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integer, intent(in) :: atom1 |
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integer, intent(in), optional :: atom2 |
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logical :: skip_it |
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integer :: unique_id_1, unique_id_2 |
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integer :: me_i,me_j |
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integer :: i |
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skip_it = .false. |
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!! in the normal loop, the atom numbers are unique |
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unique_id_1 = atom1 |
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#endif |
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!! We were called with only one atom, so just check the global exclude |
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!! list for this atom |
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if (.not. present(atom2)) then |
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return |
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endif |
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enddo |
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do i = 1, nExcludes_local |
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if (excludesLocal(1,i) == unique_id_1) then |
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if (excludesLocal(2,i) == unique_id_2) then |
