--- trunk/OOPSE/libmdtools/calc_sticky_pair.F90 2003/03/21 17:42:12 378 +++ trunk/OOPSE/libmdtools/calc_sticky_pair.F90 2003/03/24 21:55:34 394 @@ -9,7 +9,7 @@ !! @author Matthew Meineke !! @author Christopher Fennel !! @author J. Daniel Gezelter -!! @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 $ +!! @version $Id: calc_sticky_pair.F90,v 1.2 2003-03-24 21:55:34 gezelter Exp $, $Date: 2003-03-24 21:55:34 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ module sticky_pair @@ -92,6 +92,7 @@ contains real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji real (kind=dp) :: fxradial, fyradial, fzradial + real (kind=dp) :: rijtest, rjitest if (.not.sticky_initialized) then write(*,*) 'Sticky forces not initialized!' @@ -140,7 +141,7 @@ contains xj2 = xj*xj yj2 = yj*yj zj2 = zj*zj - + call calc_sw_fnc(rij, s, sp, dsdr, dspdr) wi = 2.0d0*(xi2-yi2)*zi / r3 @@ -157,7 +158,6 @@ contains wjp = zjf*zjf*zjs*zjs - SSD_w0 wp = wip + wjp - if (do_pot) then #ifdef IS_MPI pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp)