--- trunk/OOPSE/libmdtools/calc_dipole_dipole.F90 2003/07/16 02:11:02 621 +++ trunk/OOPSE/libmdtools/calc_dipole_dipole.F90 2003/07/16 21:30:56 626 @@ -10,26 +10,29 @@ module dipole_dipole #endif implicit none + PRIVATE real(kind=dp), save :: rrf = 0.0 real(kind=dp), save :: rt = 0.0 - real(kind=dp), save :: rrfsq = 0.0 - real(kind=dp), save :: pre = 0.0 + real(kind=dp), save :: pre = 0.0 logical, save :: dipole_initialized = .false. + + public::setCutoffsDipole + public::do_dipole_pair + contains - subroutine initialize_dipole(this_rrf, this_rt) + subroutine setCutoffsDipole(this_rrf, this_rt) real(kind=dp), intent(in) :: this_rrf, this_rt rrf = this_rrf rt = this_rt - rrfsq = rrf * rrf - ! pre converts from mu in units of debye to kcal/mol + ! pre converts from mu in units of debye to kcal/mol pre = 14.38362_dp dipole_initialized = .true. return - end subroutine initialize_dipole + end subroutine setCutoffsDipole subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & do_pot, do_stress)