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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 1.11 2003-04-07 20:50:46 chuckv Exp $, $Date: 2003-04-07 20:50:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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!! @version $Id: do_Forces.F90,v 1.16 2003-07-01 22:39:53 gezelter Exp $, $Date: 2003-07-01 22:39:53 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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module do_Forces |
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use force_globals |
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if (FF_uses_GB .and. FF_uses_LJ) then |
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endif |
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< |
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> |
if (.not. do_forces_initialized) then |
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!! Create neighbor lists |
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call expandNeighborList(getNlocal(), my_status) |
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if (my_Status /= 0) then |
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write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
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thisStat = -1 |
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return |
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endif |
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endif |
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do_forces_initialized = .true. |
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do_pot = do_pot_c |
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do_stress = do_stress_c |
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– |
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! Gather all information needed by all force loops: |
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endif |
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if (do_stress) then |
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call mpi_allreduce(tau_Temp, tau,9,mpi_double_precision,mpi_sum, & |
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call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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r = sqrt(rijsq) |
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+ |
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+ |
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#ifdef IS_MPI |
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if (tagRow(i) .eq. tagColumn(j)) then |
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write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
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endif |
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me_i = atid_row(i) |
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me_j = atid_col(j) |
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real (kind = dp), dimension(3) :: q_i |
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real (kind = dp), dimension(3) :: q_j |
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real ( kind = dp ), intent(out) :: r_sq |
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real( kind = dp ) :: d(3) |
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real( kind = dp ) :: d_old(3) |
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d(1:3) = q_i(1:3) - q_j(1:3) |
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d_old = d |
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real( kind = dp ) :: d(3), scaled(3) |
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integer i |
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d(1:3) = q_j(1:3) - q_i(1:3) |
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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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if( .not.boxIsOrthorhombic ) then |
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! calc the scaled coordinates. |
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scaled = matmul(d, HmatInv) |
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! wrap the scaled coordinates |
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do i = 1, 3 |
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scaled(i) = scaled(i) - anint(scaled(i)) |
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enddo |
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! calc the wrapped real coordinates from the wrapped scaled |
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! coordinates |
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d = matmul(scaled,Hmat) |
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else |
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! calc the scaled coordinates. |
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do i = 1, 3 |
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scaled(i) = d(i) * HmatInv(i,i) |
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! wrap the scaled coordinates |
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scaled(i) = scaled(i) - anint(scaled(i)) |
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! calc the wrapped real coordinates from the wrapped scaled |
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! coordinates |
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d(i) = scaled(i)*Hmat(i,i) |
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enddo |
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endif |
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endif |
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+ |
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r_sq = dot_product(d,d) |
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< |
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> |
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end subroutine get_interatomic_vector |
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< |
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> |
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subroutine check_initialization(error) |
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integer, intent(out) :: error |
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