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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 1.42 2004-01-05 22:12:11 chuckv Exp $, $Date: 2004-01-05 22:12:11 $, $Name: not supported by cvs2svn $, $Revision: 1.42 $ |
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!! @version $Id: do_Forces.F90,v 1.44 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.44 $ |
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module do_Forces |
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use force_globals |
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endif |
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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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call expandNeighborList(nLocal, 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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subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
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error) |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
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> |
real ( kind = dp ), dimension(3,nLocal) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9,getNlocal()) :: A |
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real( kind = dp), dimension(9,nLocal) :: A |
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!! Unit vectors for dipoles (lab frame) |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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real( kind = dp ), dimension(3,nLocal) :: u_l |
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!! Force array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
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> |
real ( kind = dp ), dimension(3,nLocal) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
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< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
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> |
real( kind = dp ), dimension(3,nLocal) :: t |
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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integer :: ncol |
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integer :: nprocs |
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#endif |
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– |
integer :: nlocal |
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integer :: natoms |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab |
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real( kind = DP ) :: rijsq |
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real(kind=dp),dimension(3) :: d |
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real(kind=dp) :: rfpot, mu_i, virial |
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< |
integer :: me_i |
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> |
integer :: me_i, me_j |
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logical :: is_dp_i |
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integer :: neighborListSize |
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integer :: listerror, error |
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integer :: localError |
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integer :: propPack_i, propPack_j |
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real(kind=dp) :: listSkin = 1.0 |
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#ifdef IS_MPI |
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pot_local = 0.0_dp |
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nlocal = getNlocal() |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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#else |
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nlocal = getNlocal() |
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natoms = nlocal |
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#endif |
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#ifdef IS_MPI |
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if (.not.allocated(propertyMapI)) then |
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< |
allocate(propertyMapI(5,getNrow()) |
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> |
allocate(propertyMapI(5,nrow)) |
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endif |
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do i = 1, nrow |
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me_i = atid_row(i) |
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#else |
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if (.not.allocated(propertyMapI)) then |
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< |
allocate(propertyMapI(5,getNlocal()) |
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> |
allocate(propertyMapI(5,nlocal)) |
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endif |
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do i = 1, natoms |
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#ifdef IS_MPI |
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if (.not.allocated(propertyMapJ)) then |
| 298 |
< |
allocate(propertyMapJ(5,getNcol()) |
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> |
allocate(propertyMapJ(5,ncol)) |
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endif |
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do j = 1, ncol |
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me_j = atid_col(j) |
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#else |
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if (.not.allocated(propertyMapJ)) then |
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< |
allocate(propertyMapJ(5,getNlocal()) |
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> |
allocate(propertyMapJ(5,nlocal)) |
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endif |
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do j = 1, natoms |
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end do |
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#endif |
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| 721 |
< |
do i = 1, getNlocal() |
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> |
do i = 1, nLocal |
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rfpot = 0.0_DP |
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#ifdef IS_MPI |
| 778 |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
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real( kind = dp ) :: pot |
| 781 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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< |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 783 |
< |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 784 |
< |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 781 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 782 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
| 783 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
| 784 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
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logical, intent(inout) :: do_pot, do_stress |
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integer, intent(in) :: i, j |
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subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
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real( kind = dp ) :: pot |
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< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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< |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 872 |
< |
real (kind=dp), dimension(3,getNlocal()) :: f |
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< |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 870 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
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> |
real (kind=dp), dimension(9,nLocal) :: A |
| 872 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
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> |
real (kind=dp), dimension(3,nLocal) :: t |
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logical, intent(inout) :: do_pot, do_stress |
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integer, intent(in) :: i, j |
