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!! @author Matthew Meineke |
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!! @author Christopher Fennel |
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!! @author J. Daniel Gezelter |
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!! @version $Id: calc_sticky_pair.F90,v 1.11 2003-07-17 20:32:24 gezelter Exp $, $Date: 2003-07-17 20:32:24 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.16 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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module sticky_pair |
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real( kind = dp ), save :: SSD_ru = 0.0_dp |
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real( kind = dp ), save :: SSD_rlp = 0.0_dp |
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real( kind = dp ), save :: SSD_rup = 0.0_dp |
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real( kind = dp ), save :: SSD_rbig = 0.0_dp |
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public :: check_sticky_FF |
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public :: set_sticky_params |
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SSD_ru = sticky_ru |
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SSD_rlp = sticky_rlp |
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SSD_rup = sticky_rup |
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if (SSD_ru .gt. SSD_rup) then |
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SSD_rbig = SSD_ru |
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else |
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SSD_rbig = SSD_rup |
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endif |
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sticky_initialized = .true. |
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return |
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real (kind=dp), intent(inout) :: rij, r2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp) :: pot |
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real (kind=dp), dimension(9,getNlocal()) :: A |
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real (kind=dp), dimension(3,getNlocal()) :: f |
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real (kind=dp), dimension(3,getNlocal()) :: t |
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real (kind=dp), dimension(9,nLocal) :: A |
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real (kind=dp), dimension(3,nLocal) :: f |
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real (kind=dp), dimension(3,nLocal) :: t |
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logical, intent(in) :: do_pot, do_stress |
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real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
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real (kind=dp) :: rijtest, rjitest |
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real (kind=dp) :: radcomxi, radcomyi, radcomzi |
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real (kind=dp) :: radcomxj, radcomyj, radcomzj |
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integer :: id1, id2 |
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if (.not.sticky_initialized) then |
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write(*,*) 'Sticky forces not initialized!' |
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return |
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endif |
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if ( rij .LE. SSD_rup ) then |
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if ( rij .LE. SSD_rbig ) then |
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r3 = r2*rij |
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r5 = r3*r2 |
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#endif |
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if (do_stress) then |
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if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
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#ifdef IS_MPI |
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id1 = tagRow(atom1) |
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id2 = tagColumn(atom2) |
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#else |
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id1 = atom1 |
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id2 = atom2 |
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#endif |
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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! because the d vector is the rj - ri vector, and |
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! because fxradial, fyradial, and fzradial are the |
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! (positive) force on atom i (negative on atom j) we need |
