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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 2003-04-02 22:19:03 mmeineke Exp $, $Date: 2003-04-02 22:19:03 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.6 2003-04-07 21:20:38 mmeineke Exp $, $Date: 2003-04-07 21:20:38 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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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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#endif |
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! Now, on to the forces: |
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write(*,'(a4,3es12.3)') 't1= ', t(1:3,atom1) |
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write(*,'(a4,3es12.3)') 't2= ', t(1:3,atom2) |
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write(*,*) |
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! first rotate the i terms back into the lab frame: |
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#ifdef IS_MPI |
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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,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 |
