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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 1.3 2003-03-12 15:39:01 gezelter Exp $, $Date: 2003-03-12 15:39:01 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.6 2003-03-12 22:27:59 gezelter Exp $, $Date: 2003-03-12 22:27:59 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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module sticky_pair |
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use simulation |
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use definitions |
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use forceGlobals |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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contains |
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subroutine check_sticky_FF(status) |
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< |
integer :: status = -1 |
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< |
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> |
integer :: status |
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> |
status = -1 |
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if (sticky_initialized) status = 0 |
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return |
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end subroutine check_sticky_FF |
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return |
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end subroutine set_sticky_params |
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< |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t) |
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> |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t, & |
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> |
do_pot, do_stress) |
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!! This routine does only the sticky portion of the SSD potential |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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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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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) :: r3, r5, r6, s, sp, dsdr, dspdr |
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wjp = zjf*zjf*zjs*zjs - SSD_w0 |
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wp = wip + wjp |
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+ |
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if (do_pot) then |
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#ifdef IS_MPI |
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< |
pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp) |
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< |
pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp) |
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> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp) |
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> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp) |
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#else |
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< |
pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
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< |
#endif |
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> |
pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
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> |
#endif |
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> |
endif |
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dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
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dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
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fzjj + fzij) |
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#endif |
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< |
if (doStress()) then |
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> |
if (do_stress) then |
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tau_Temp(1) = tau_Temp(1) + fxradial * d(1) |
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tau_Temp(2) = tau_Temp(2) + fxradial * d(2) |
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tau_Temp(3) = tau_Temp(3) + fxradial * d(3) |
