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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 1.26 2003-03-19 17:29:49 mmeineke Exp $, $Date: 2003-03-19 17:29:49 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $ |
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!! @version $Id: do_Forces.F90,v 1.27 2003-03-20 00:02:39 chuckv Exp $, $Date: 2003-03-20 00:02:39 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $ |
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module do_Forces |
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use force_globals |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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integer, pointer :: MatchList(:) |
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integer, pointer :: MatchList(:) => null() |
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real(kind=dp) :: rcut, rrf, rt, dielect |
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!! assume things are copacetic, unless they aren't |
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!! |
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!! this will scan through the known atypes and figure out what |
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!! interactions are used by the force field. |
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FF_uses_LJ = .false. |
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FF_uses_sticky = .false. |
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FF_uses_dipoles = .false. |
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FF_uses_EAM = .false. |
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call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_LJ = .true. |
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call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_dipoles = .true. |
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call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
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MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_Sticky = .true. |
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call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_GB = .true. |
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call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
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!! check to make sure the FF_uses_RF setting makes sense |
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do_forces_initialized = .true. |
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end subroutine init_FF |
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if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t) |
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u_l, A, f, t,pot) |
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endif |
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endif |
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enddo inner |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t) |
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u_l, A, f, t,pot) |
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enddo |
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endif |
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if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t) |
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u_l, A, f, t,pot) |
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endif |
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endif |
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enddo inner |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t) |
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u_l, A, f, t,pot) |
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enddo |
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endif |
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end subroutine do_force_loop |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t) |
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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 |
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real( kind = dp ), dimension(:,:) :: u_l |
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integer :: me_i, me_j |
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r = sqrt(rijsq) |
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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if (FF_uses_LJ .and. SimUsesLJ()) then |
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call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
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call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
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if ( is_LJ_i .and. is_LJ_j ) & |
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call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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if ( is_LJ_i .and. is_LJ_j ) & |
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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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if (FF_uses_dipoles .and. SimUsesDipoles()) then |
