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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 1.46 2004-01-13 23:01:43 gezelter Exp $, $Date: 2004-01-13 23:01:43 $, $Name: not supported by cvs2svn $, $Revision: 1.46 $ |
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!! @version $Id: do_Forces.F90,v 1.47 2004-01-15 04:33:24 gezelter Exp $, $Date: 2004-01-15 04:33:24 $, $Name: not supported by cvs2svn $, $Revision: 1.47 $ |
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module do_Forces |
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use force_globals |
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real ( kind = dp ), intent(inout) :: rijsq |
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real ( kind = dp ) :: r |
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real ( kind = dp ), intent(inout) :: d(3) |
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– |
logical :: is_LJ_i, is_LJ_j |
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logical :: is_DP_i, is_DP_j |
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logical :: is_GB_i, is_GB_j |
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logical :: is_EAM_i,is_EAM_j |
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logical :: is_Sticky_i, is_Sticky_j |
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integer :: me_i, me_j |
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integer :: propPack_i |
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integer :: propPack_j |
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> |
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r = sqrt(rijsq) |
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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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#else |
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– |
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me_i = atid(i) |
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me_j = atid(j) |
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– |
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#endif |
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if (FF_uses_LJ .and. SIM_uses_LJ) then |
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< |
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< |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) & |
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< |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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< |
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> |
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if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
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call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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endif |
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> |
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endif |
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< |
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> |
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if (FF_uses_charges .and. SIM_uses_charges) then |
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if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
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call do_charge_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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endif |
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endif |
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if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
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if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
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if (FF_uses_RF .and. SIM_uses_RF) 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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endif |
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+ |
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endif |
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if (FF_uses_Sticky .and. SIM_uses_sticky) 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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endif |
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+ |
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endif |
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endif |
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endif |
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if (FF_uses_EAM .and. SIM_uses_EAM) then |
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if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
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call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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endif |
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< |
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< |
endif |
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> |
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if (FF_uses_EAM .and. SIM_uses_EAM) then |
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if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
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call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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endif |
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endif |
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end subroutine do_pair |
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