--- trunk/OOPSE/libmdtools/calc_sticky_pair.F90 2003/04/04 22:22:30 460 +++ trunk/OOPSE/libmdtools/calc_sticky_pair.F90 2003/04/07 20:06:31 469 @@ -9,7 +9,7 @@ !! @author Matthew Meineke !! @author Christopher Fennel !! @author J. Daniel Gezelter -!! @version $Id: calc_sticky_pair.F90,v 1.4 2003-04-04 22:22:30 chuckv Exp $, $Date: 2003-04-04 22:22:30 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ +!! @version $Id: calc_sticky_pair.F90,v 1.5 2003-04-07 20:06:26 mmeineke Exp $, $Date: 2003-04-07 20:06:26 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ module sticky_pair @@ -25,11 +25,11 @@ module sticky_pair PRIVATE logical, save :: sticky_initialized = .false. - real( kind = dp ), save :: SSD_w0 - real( kind = dp ), save :: SSD_v0 - real( kind = dp ), save :: SSD_rl - real( kind = dp ), save :: SSD_ru - real( kind = dp ), save :: SSD_rup + real( kind = dp ), save :: SSD_w0 = 0.0_dp + real( kind = dp ), save :: SSD_v0 = 0.0_dp + real( kind = dp ), save :: SSD_rl = 0.0_dp + real( kind = dp ), save :: SSD_ru = 0.0_dp + real( kind = dp ), save :: SSD_rup = 0.0_dp public :: check_sticky_FF public :: set_sticky_params @@ -241,10 +241,6 @@ contains #endif ! Now, on to the forces: - write(*,'(a4,3es12.3)') 't1= ', t(1:3,atom1) - write(*,'(a4,3es12.3)') 't2= ', t(1:3,atom2) - write(*,*) - ! first rotate the i terms back into the lab frame: #ifdef IS_MPI @@ -308,23 +304,17 @@ contains f_Row(2,atom1) = f_Row(2,atom1) + fyradial f_Row(3,atom1) = f_Row(3,atom1) + fzradial - f_Col(1,atom2) = f_Col(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - & - dspdr*drdx*wp + fxjj + fxij) - f_Col(2,atom2) = f_Col(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - & - dspdr*drdy*wp + fyjj + fyij) - f_Col(3,atom2) = f_Col(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - & - dspdr*drdz*wp + fzjj + fzij) + f_Col(1,atom2) = f_Col(1,atom2) - fxradial + f_Col(2,atom2) = f_Col(2,atom2) - fyradial + f_Col(3,atom2) = f_Col(3,atom2) - fzradial #else f(1,atom1) = f(1,atom1) + fxradial f(2,atom1) = f(2,atom1) + fyradial f(3,atom1) = f(3,atom1) + fzradial - f(1,atom2) = f(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - dspdr*drdx*wp + & - fxjj + fxij) - f(2,atom2) = f(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - dspdr*drdy*wp + & - fyjj + fyij) - f(3,atom2) = f(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - dspdr*drdz*wp + & - fzjj + fzij) + f(1,atom2) = f(1,atom2) - fxradial + f(2,atom2) = f(2,atom2) - fyradial + f(3,atom2) = f(3,atom2) - fzradial #endif if (do_stress) then