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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 1.1.1.1 2003-03-21 17:42:12 mmeineke Exp $, $Date: 2003-03-21 17:42:12 $, $Name: not supported by cvs2svn $, $Revision: 1.1.1.1 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.8 2003-04-09 04:06:43 gezelter Exp $, $Date: 2003-04-09 04:06:43 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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module sticky_pair |
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use force_globals |
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use definitions |
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use simulation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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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_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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real( kind = dp ), save :: SSD_w0 = 0.0_dp |
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real( kind = dp ), save :: SSD_v0 = 0.0_dp |
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real( kind = dp ), save :: SSD_rl = 0.0_dp |
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real( kind = dp ), save :: SSD_ru = 0.0_dp |
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real( kind = dp ), save :: SSD_rup = 0.0_dp |
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public :: check_sticky_FF |
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public :: set_sticky_params |
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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(:,:) :: A |
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real (kind=dp), dimension(:,:) :: f |
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real (kind=dp), dimension(:,:) :: t |
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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) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
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real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
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real (kind=dp) :: fxradial, fyradial, fzradial |
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real (kind=dp) :: rijtest, rjitest |
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if (.not.sticky_initialized) then |
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write(*,*) 'Sticky forces not initialized!' |
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xj2 = xj*xj |
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yj2 = yj*yj |
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zj2 = zj*zj |
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call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
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wi = 2.0d0*(xi2-yi2)*zi / r3 |
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wjp = zjf*zjf*zjs*zjs - SSD_w0 |
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wp = wip + wjp |
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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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f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
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f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
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f_Col(1,atom2) = f_Col(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - & |
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dspdr*drdx*wp + fxjj + fxij) |
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f_Col(2,atom2) = f_Col(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - & |
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dspdr*drdy*wp + fyjj + fyij) |
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f_Col(3,atom2) = f_Col(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - & |
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dspdr*drdz*wp + fzjj + fzij) |
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f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
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f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
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f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
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#else |
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f(1,atom1) = f(1,atom1) + fxradial |
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f(2,atom1) = f(2,atom1) + fyradial |
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f(3,atom1) = f(3,atom1) + fzradial |
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f(1,atom2) = f(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - dspdr*drdx*wp + & |
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fxjj + fxij) |
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f(2,atom2) = f(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - dspdr*drdy*wp + & |
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fyjj + fyij) |
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f(3,atom2) = f(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - dspdr*drdz*wp + & |
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fzjj + fzij) |
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f(1,atom2) = f(1,atom2) - fxradial |
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f(2,atom2) = f(2,atom2) - fyradial |
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f(3,atom2) = f(3,atom2) - fzradial |
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#endif |
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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) |
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tau_Temp(4) = tau_Temp(4) + fyradial * d(1) |
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tau_Temp(5) = tau_Temp(5) + fyradial * d(2) |
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tau_Temp(6) = tau_Temp(6) + fyradial * d(3) |
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tau_Temp(7) = tau_Temp(7) + fzradial * d(1) |
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tau_Temp(8) = tau_Temp(8) + fzradial * d(2) |
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tau_Temp(9) = tau_Temp(9) + fzradial * d(3) |
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virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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if (molMembershipList(atom1) .ne. molMembershipList(atom2)) 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) |
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tau_Temp(4) = tau_Temp(4) + fyradial * d(1) |
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tau_Temp(5) = tau_Temp(5) + fyradial * d(2) |
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tau_Temp(6) = tau_Temp(6) + fyradial * d(3) |
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tau_Temp(7) = tau_Temp(7) + fzradial * d(1) |
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tau_Temp(8) = tau_Temp(8) + fzradial * d(2) |
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tau_Temp(9) = tau_Temp(9) + fzradial * d(3) |
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virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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endif |
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endif |
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end subroutine do_sticky_pair |
