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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 1.2 2003-03-12 15:17:52 gezelter Exp $, $Date: 2003-03-12 15:17:52 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.5 2003-03-12 19:31:55 gezelter Exp $, $Date: 2003-03-12 19:31:55 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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module sticky_pair |
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PRIVATE |
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logical, save :: sticky_initialized = .false. |
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real( kind = dp ), save :: SSD_w0 |
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real( kind = dp ), save :: SSD_w0 |
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real( kind = dp ), save :: SSD_v0 |
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real( kind = dp ), save :: SSD_rl |
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real( kind = dp ), save :: SSD_ru |
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real( kind = dp ), save :: SSD_rup |
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public :: initialize_sticky |
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public :: check_sticky_FF |
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public :: set_sticky_params |
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public :: do_sticky_pair |
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contains |
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subroutine initialize_sticky(sticky_w0, sticky_v0) |
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subroutine check_sticky_FF(status) |
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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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subroutine set_sticky_params(sticky_w0, sticky_v0) |
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real( kind = dp ), intent(in) :: sticky_w0, sticky_v0 |
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! we could pass all 5 parameters if we felt like it... |
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SSD_w0 = sticky_w0 |
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SSD_v0 = sticky_v0 |
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SSD_rl = 2.75_DP |
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SSD_ru = 3.35_DP |
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SSD_rup = 4.0_DP |
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sticky_initialized = .true. |
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return |
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end subroutine initialize_sticky |
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end subroutine set_sticky_params |
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subroutine do_sticky_pair(atom1, atom2, d, rij, 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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!! i and j are pointers to the two SSD atoms |
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integer, intent(in) :: atom1, atom2 |
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real (kind=dp), intent(inout) :: rij |
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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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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) :: r2, r3, r5, r6, s, sp, dsdr, dspdr |
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real (kind=dp) :: r3, r5, r6, s, sp, dsdr, dspdr |
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real (kind=dp) :: wi, wj, w, wip, wjp, wp |
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real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
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real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz |
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return |
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endif |
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r2 = rij*rij |
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r3 = r2*rij |
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r5 = r3*r2 |
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wjp = zjf*zjf*zjs*zjs - SSD_w0 |
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wp = wip + wjp |
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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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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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#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) |
