--- trunk/OOPSE-2.0/src/UseTheForce/DarkSide/electrostatic.F90 2005/05/17 04:20:09 2228 +++ trunk/OOPSE-2.0/src/UseTheForce/DarkSide/electrostatic.F90 2005/05/17 22:35:01 2229 @@ -85,6 +85,7 @@ module electrostatic_module logical :: is_Dipole = .false. logical :: is_SplitDipole = .false. logical :: is_Quadrupole = .false. + logical :: is_Tap = .false. real(kind=DP) :: charge = 0.0_DP real(kind=DP) :: dipole_moment = 0.0_DP real(kind=DP) :: split_dipole_distance = 0.0_DP @@ -96,13 +97,14 @@ contains contains subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & - is_SplitDipole, is_Quadrupole, status) + is_SplitDipole, is_Quadrupole, is_Tap, status) integer, intent(in) :: c_ident logical, intent(in) :: is_Charge logical, intent(in) :: is_Dipole logical, intent(in) :: is_SplitDipole logical, intent(in) :: is_Quadrupole + logical, intent(in) :: is_Tap integer, intent(out) :: status integer :: nAtypes, myATID, i, j @@ -139,6 +141,7 @@ contains ElectrostaticMap(myATID)%is_Dipole = is_Dipole ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole + ElectrostaticMap(myATID)%is_Tap = is_Tap end subroutine newElectrostaticType @@ -328,6 +331,7 @@ contains logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole + logical :: i_is_Tap, j_is_Tap integer :: me1, me2, id1, id2 real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j real (kind=dp) :: qxx_i, qyy_i, qzz_i @@ -340,7 +344,7 @@ contains real (kind=dp) :: pref, vterm, epot, dudr real (kind=dp) :: xhat, yhat, zhat real (kind=dp) :: dudx, dudy, dudz - real (kind=dp) :: scale, sc2, bigR + real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher if (.not.allocated(ElectrostaticMap)) then call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") @@ -364,16 +368,17 @@ contains zhat = d(3) * riji !! logicals - i_is_Charge = ElectrostaticMap(me1)%is_Charge i_is_Dipole = ElectrostaticMap(me1)%is_Dipole i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole + i_is_Tap = ElectrostaticMap(me1)%is_Tap j_is_Charge = ElectrostaticMap(me2)%is_Charge j_is_Dipole = ElectrostaticMap(me2)%is_Dipole j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole + j_is_Tap = ElectrostaticMap(me2)%is_Tap if (i_is_Charge) then q_i = ElectrostaticMap(me1)%charge @@ -428,7 +433,6 @@ contains cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat endif - if (j_is_Charge) then q_j = ElectrostaticMap(me2)%charge endif @@ -480,6 +484,12 @@ contains cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat endif + + switcher = 1.0d0 + dswitcher = 0.0d0 +! if (j_is_Tap .and. i_is_Tap) then +! call calc_switch(rij, mu_i, switcher, dswitcher) +! endif epot = 0.0_dp dudx = 0.0_dp @@ -654,17 +664,26 @@ contains a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij - dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + dudx = dudx + switcher*pref*sw*3.0d0*ri4*scale & + *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) + vterm*dswitcher + dudy = dudy + switcher*pref*sw*3.0d0*ri4*scale & + *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) + vterm*dswitcher + dudz = dudz + switcher*pref*sw*3.0d0*ri4*scale & + *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + vterm*dswitcher - duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) - duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) - duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) + duduz_i(1) = duduz_i(1) + switcher*pref*sw*ri3 & + *(uz_j(1) - 3.0d0*ct_j*xhat*sc2) + duduz_i(2) = duduz_i(2) + switcher*pref*sw*ri3 & + *(uz_j(2) - 3.0d0*ct_j*yhat*sc2) + duduz_i(3) = duduz_i(3) + switcher*pref*sw*ri3 & + *(uz_j(3) - 3.0d0*ct_j*zhat*sc2) - duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) - duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) - duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) + duduz_j(1) = duduz_j(1) + switcher*pref*sw*ri3 & + *(uz_i(1) - 3.0d0*ct_i*xhat*sc2) + duduz_j(2) = duduz_j(2) + switcher*pref*sw*ri3 & + *(uz_i(2) - 3.0d0*ct_i*yhat*sc2) + duduz_j(3) = duduz_j(3) + switcher*pref*sw*ri3 & + *(uz_i(3) - 3.0d0*ct_i*zhat*sc2) endif endif @@ -822,7 +841,35 @@ contains return end subroutine doElectrostaticPair + !! calculates the switching functions and their derivatives for a given + subroutine calc_switch(r, mu, scale, dscale) + real (kind=dp), intent(in) :: r, mu + real (kind=dp), intent(inout) :: scale, dscale + real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal + + ! distances must be in angstroms + rl = 2.75d0 + ru = 2.85d0 + mulow = 3.3856d0 ! 1.84 * 1.84 + minRatio = mulow / (mu*mu) + scaleVal = 1.0d0 - minRatio + + if (r.lt.rl) then + scale = minRatio + dscale = 0.0d0 + elseif (r.gt.ru) then + scale = 1.0d0 + dscale = 0.0d0 + else + scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & + / ((ru - rl)**3) + dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) + endif + + return + end subroutine calc_switch + subroutine destroyElectrostaticTypes() if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)