--- trunk/OOPSE/libmdtools/calc_sticky_pair.F90 2003/04/07 21:20:38 473 +++ trunk/OOPSE/libmdtools/calc_sticky_pair.F90 2003/08/27 16:25:11 730 @@ -9,7 +9,7 @@ !! @author Matthew Meineke !! @author Christopher Fennel !! @author J. Daniel Gezelter -!! @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 $ +!! @version $Id: calc_sticky_pair.F90,v 1.14 2003-08-27 16:25:11 gezelter Exp $, $Date: 2003-08-27 16:25:11 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ module sticky_pair @@ -27,9 +27,12 @@ module sticky_pair logical, save :: sticky_initialized = .false. real( kind = dp ), save :: SSD_w0 = 0.0_dp real( kind = dp ), save :: SSD_v0 = 0.0_dp + real( kind = dp ), save :: SSD_v0p = 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_rlp = 0.0_dp real( kind = dp ), save :: SSD_rup = 0.0_dp + real( kind = dp ), save :: SSD_rbig = 0.0_dp public :: check_sticky_FF public :: set_sticky_params @@ -44,16 +47,28 @@ contains return end subroutine check_sticky_FF - subroutine set_sticky_params(sticky_w0, sticky_v0) - real( kind = dp ), intent(in) :: sticky_w0, sticky_v0 + subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, & + sticky_rl, sticky_ru, sticky_rlp, sticky_rup) + + real( kind = dp ), intent(in) :: sticky_w0, sticky_v0, sticky_v0p + real( kind = dp ), intent(in) :: sticky_rl, sticky_ru + real( kind = dp ), intent(in) :: sticky_rlp, sticky_rup ! we could pass all 5 parameters if we felt like it... SSD_w0 = sticky_w0 SSD_v0 = sticky_v0 - SSD_rl = 2.75_DP - SSD_ru = 3.35_DP - SSD_rup = 4.0_DP + SSD_v0p = sticky_v0p + SSD_rl = sticky_rl + SSD_ru = sticky_ru + SSD_rlp = sticky_rlp + SSD_rup = sticky_rup + + if (SSD_ru .gt. SSD_rup) then + SSD_rbig = SSD_ru + else + SSD_rbig = SSD_rup + endif sticky_initialized = .true. return @@ -61,14 +76,14 @@ contains subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t, & do_pot, do_stress) - + !! This routine does only the sticky portion of the SSD potential !! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. !! The Lennard-Jones and dipolar interaction must be handled separately. - + !! We assume that the rotation matrices have already been calculated !! and placed in the A array. - + !! i and j are pointers to the two SSD atoms integer, intent(in) :: atom1, atom2 @@ -94,275 +109,306 @@ contains real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji real (kind=dp) :: fxradial, fyradial, fzradial real (kind=dp) :: rijtest, rjitest - + real (kind=dp) :: radcomxi, radcomyi, radcomzi + real (kind=dp) :: radcomxj, radcomyj, radcomzj + integer :: id1, id2 + if (.not.sticky_initialized) then write(*,*) 'Sticky forces not initialized!' return endif - r3 = r2*rij - r5 = r3*r2 - - drdx = d(1) / rij - drdy = d(2) / rij - drdz = d(3) / rij - + if ( rij .LE. SSD_rbig ) then + + r3 = r2*rij + r5 = r3*r2 + + drdx = d(1) / rij + drdy = d(2) / rij + drdz = d(3) / rij + #ifdef IS_MPI - ! rotate the inter-particle separation into the two different - ! body-fixed coordinate systems: - - xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) - yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) - zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) - - ! negative sign because this is the vector from j to i: - - xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) - yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) - zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) + ! rotate the inter-particle separation into the two different + ! body-fixed coordinate systems: + + xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) + yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) + zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) + + ! negative sign because this is the vector from j to i: + + xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) + yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) + zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) #else - ! rotate the inter-particle separation into the two different - ! body-fixed coordinate systems: - - xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) - yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) - zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) - - ! negative sign because this is the vector from j to i: - - xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) - yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) - zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) + ! rotate the inter-particle separation into the two different + ! body-fixed coordinate systems: + + xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) + yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) + zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) + + ! negative sign because this is the vector from j to i: + + xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) + yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) + zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) #endif - - xi2 = xi*xi - yi2 = yi*yi - zi2 = zi*zi - - 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 - wj = 2.0d0*(xj2-yj2)*zj / r3 - w = wi+wj - - zif = zi/rij - 0.6d0 - zis = zi/rij + 0.8d0 - - zjf = zj/rij - 0.6d0 - zjs = zj/rij + 0.8d0 - - wip = zif*zif*zis*zis - SSD_w0 - wjp = zjf*zjf*zjs*zjs - SSD_w0 - wp = wip + wjp - if (do_pot) then + xi2 = xi*xi + yi2 = yi*yi + zi2 = zi*zi + + 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 + wj = 2.0d0*(xj2-yj2)*zj / r3 + w = wi+wj + + zif = zi/rij - 0.6d0 + zis = zi/rij + 0.8d0 + + zjf = zj/rij - 0.6d0 + zjs = zj/rij + 0.8d0 + + wip = zif*zif*zis*zis - SSD_w0 + 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) - pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp) + pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) + pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) #else - pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) + pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) #endif - endif - - dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 - dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 - dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 - - dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 - dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 - dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 - - uglyi = zif*zif*zis + zif*zis*zis - uglyj = zjf*zjf*zjs + zjf*zjs*zjs - - dwipdx = -2.0d0*xi*zi*uglyi/r3 - dwipdy = -2.0d0*yi*zi*uglyi/r3 - dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi - - dwjpdx = -2.0d0*xj*zj*uglyj/r3 - dwjpdy = -2.0d0*yj*zj*uglyj/r3 - dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj - - dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 - dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 - dwiduz = - 8.0d0*xi*yi*zi/r3 - - dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 - dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 - dwjduz = - 8.0d0*xj*yj*zj/r3 - - dwipdux = 2.0d0*yi*uglyi/rij - dwipduy = -2.0d0*xi*uglyi/rij - dwipduz = 0.0d0 - - dwjpdux = 2.0d0*yj*uglyj/rij - dwjpduy = -2.0d0*xj*uglyj/rij - dwjpduz = 0.0d0 - - ! do the torques first since they are easy: - ! remember that these are still in the body fixed axes - - txi = 0.5d0*SSD_v0*(s*dwidux + sp*dwipdux) - tyi = 0.5d0*SSD_v0*(s*dwiduy + sp*dwipduy) - tzi = 0.5d0*SSD_v0*(s*dwiduz + sp*dwipduz) - - txj = 0.5d0*SSD_v0*(s*dwjdux + sp*dwjpdux) - tyj = 0.5d0*SSD_v0*(s*dwjduy + sp*dwjpduy) - tzj = 0.5d0*SSD_v0*(s*dwjduz + sp*dwjpduz) - - ! go back to lab frame using transpose of rotation matrix: - -#ifdef IS_MPI - t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & - a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi - t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & - a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi - t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & - a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi - - t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & - a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj - t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & - a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj - t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & - a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj -#else - t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi - t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi - t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi - - t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj - t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj - t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj -#endif - ! Now, on to the forces: - - ! first rotate the i terms back into the lab frame: + endif -#ifdef IS_MPI - fxii = a_Row(1,atom1)*(s*dwidx+sp*dwipdx) + & - a_Row(4,atom1)*(s*dwidy+sp*dwipdy) + & - a_Row(7,atom1)*(s*dwidz+sp*dwipdz) - fyii = a_Row(2,atom1)*(s*dwidx+sp*dwipdx) + & - a_Row(5,atom1)*(s*dwidy+sp*dwipdy) + & - a_Row(8,atom1)*(s*dwidz+sp*dwipdz) - fzii = a_Row(3,atom1)*(s*dwidx+sp*dwipdx) + & - a_Row(6,atom1)*(s*dwidy+sp*dwipdy) + & - a_Row(9,atom1)*(s*dwidz+sp*dwipdz) + dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 + dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 + dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 - fxjj = a_Col(1,atom2)*(s*dwjdx+sp*dwjpdx) + & - a_Col(4,atom2)*(s*dwjdy+sp*dwjpdy) + & - a_Col(7,atom2)*(s*dwjdz+sp*dwjpdz) - fyjj = a_Col(2,atom2)*(s*dwjdx+sp*dwjpdx) + & - a_Col(5,atom2)*(s*dwjdy+sp*dwjpdy) + & - a_Col(8,atom2)*(s*dwjdz+sp*dwjpdz) - fzjj = a_Col(3,atom2)*(s*dwjdx+sp*dwjpdx)+ & - a_Col(6,atom2)*(s*dwjdy+sp*dwjpdy) + & - a_Col(9,atom2)*(s*dwjdz+sp*dwjpdz) -#else - fxii = a(1,atom1)*(s*dwidx+sp*dwipdx) + & - a(4,atom1)*(s*dwidy+sp*dwipdy) + & - a(7,atom1)*(s*dwidz+sp*dwipdz) - fyii = a(2,atom1)*(s*dwidx+sp*dwipdx) + & - a(5,atom1)*(s*dwidy+sp*dwipdy) + & - a(8,atom1)*(s*dwidz+sp*dwipdz) - fzii = a(3,atom1)*(s*dwidx+sp*dwipdx) + & - a(6,atom1)*(s*dwidy+sp*dwipdy) + & - a(9,atom1)*(s*dwidz+sp*dwipdz) + dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 + dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 + dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 + + uglyi = zif*zif*zis + zif*zis*zis + uglyj = zjf*zjf*zjs + zjf*zjs*zjs - fxjj = a(1,atom2)*(s*dwjdx+sp*dwjpdx) + & - a(4,atom2)*(s*dwjdy+sp*dwjpdy) + & - a(7,atom2)*(s*dwjdz+sp*dwjpdz) - fyjj = a(2,atom2)*(s*dwjdx+sp*dwjpdx) + & - a(5,atom2)*(s*dwjdy+sp*dwjpdy) + & - a(8,atom2)*(s*dwjdz+sp*dwjpdz) - fzjj = a(3,atom2)*(s*dwjdx+sp*dwjpdx)+ & - a(6,atom2)*(s*dwjdy+sp*dwjpdy) + & - a(9,atom2)*(s*dwjdz+sp*dwjpdz) + dwipdx = -2.0d0*xi*zi*uglyi/r3 + dwipdy = -2.0d0*yi*zi*uglyi/r3 + dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi + + dwjpdx = -2.0d0*xj*zj*uglyj/r3 + dwjpdy = -2.0d0*yj*zj*uglyj/r3 + dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj + + dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 + dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 + dwiduz = - 8.0d0*xi*yi*zi/r3 + + dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 + dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 + dwjduz = - 8.0d0*xj*yj*zj/r3 + + dwipdux = 2.0d0*yi*uglyi/rij + dwipduy = -2.0d0*xi*uglyi/rij + dwipduz = 0.0d0 + + dwjpdux = 2.0d0*yj*uglyj/rij + dwjpduy = -2.0d0*xj*uglyj/rij + dwjpduz = 0.0d0 + + ! do the torques first since they are easy: + ! remember that these are still in the body fixed axes + + txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux) + tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy) + tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz) + + txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux) + tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy) + tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz) + + ! go back to lab frame using transpose of rotation matrix: + +#ifdef IS_MPI + t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & + a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi + t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & + a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi + t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & + a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi + + t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & + a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj + t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & + a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj + t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & + a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj +#else + t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi + t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi + t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi + + t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj + t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj + t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj +#endif + ! Now, on to the forces: + + ! first rotate the i terms back into the lab frame: + + radcomxi = SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx + radcomyi = SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy + radcomzi = SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz + + radcomxj = SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx + radcomyj = SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy + radcomzj = SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz + +#ifdef IS_MPI + fxii = a_Row(1,atom1)*(radcomxi) + & + a_Row(4,atom1)*(radcomyi) + & + a_Row(7,atom1)*(radcomzi) + fyii = a_Row(2,atom1)*(radcomxi) + & + a_Row(5,atom1)*(radcomyi) + & + a_Row(8,atom1)*(radcomzi) + fzii = a_Row(3,atom1)*(radcomxi) + & + a_Row(6,atom1)*(radcomyi) + & + a_Row(9,atom1)*(radcomzi) + + fxjj = a_Col(1,atom2)*(radcomxj) + & + a_Col(4,atom2)*(radcomyj) + & + a_Col(7,atom2)*(radcomzj) + fyjj = a_Col(2,atom2)*(radcomxj) + & + a_Col(5,atom2)*(radcomyj) + & + a_Col(8,atom2)*(radcomzj) + fzjj = a_Col(3,atom2)*(radcomxj)+ & + a_Col(6,atom2)*(radcomyj) + & + a_Col(9,atom2)*(radcomzj) +#else + fxii = a(1,atom1)*(radcomxi) + & + a(4,atom1)*(radcomyi) + & + a(7,atom1)*(radcomzi) + fyii = a(2,atom1)*(radcomxi) + & + a(5,atom1)*(radcomyi) + & + a(8,atom1)*(radcomzi) + fzii = a(3,atom1)*(radcomxi) + & + a(6,atom1)*(radcomyi) + & + a(9,atom1)*(radcomzi) + + fxjj = a(1,atom2)*(radcomxj) + & + a(4,atom2)*(radcomyj) + & + a(7,atom2)*(radcomzj) + fyjj = a(2,atom2)*(radcomxj) + & + a(5,atom2)*(radcomyj) + & + a(8,atom2)*(radcomzj) + fzjj = a(3,atom2)*(radcomxj)+ & + a(6,atom2)*(radcomyj) + & + a(9,atom2)*(radcomzj) #endif - - fxij = -fxii - fyij = -fyii - fzij = -fzii - - fxji = -fxjj - fyji = -fyjj - fzji = -fzjj - - ! now assemble these with the radial-only terms: - fxradial = 0.5d0*SSD_v0*(dsdr*drdx*w + dspdr*drdx*wp + fxii + fxji) - fyradial = 0.5d0*SSD_v0*(dsdr*drdy*w + dspdr*drdy*wp + fyii + fyji) - fzradial = 0.5d0*SSD_v0*(dsdr*drdz*w + dspdr*drdz*wp + fzii + fzji) - + fxij = -fxii + fyij = -fyii + fzij = -fzii + + fxji = -fxjj + fyji = -fyjj + fzji = -fzjj + + ! now assemble these with the radial-only terms: + + fxradial = 0.5d0*(SSD_v0*dsdr*drdx*w + SSD_v0p*dspdr*drdx*wp + fxii + fxji) + fyradial = 0.5d0*(SSD_v0*dsdr*drdy*w + SSD_v0p*dspdr*drdy*wp + fyii + fyji) + fzradial = 0.5d0*(SSD_v0*dsdr*drdz*w + SSD_v0p*dspdr*drdz*wp + fzii + fzji) + #ifdef IS_MPI - f_Row(1,atom1) = f_Row(1,atom1) + fxradial - 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) - fxradial - f_Col(2,atom2) = f_Col(2,atom2) - fyradial - f_Col(3,atom2) = f_Col(3,atom2) - fzradial + f_Row(1,atom1) = f_Row(1,atom1) + fxradial + 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) - 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) + fxradial - f(2,atom2) = f(2,atom2) + fyradial - f(3,atom2) = f(3,atom2) + fzradial + 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) - fxradial + f(2,atom2) = f(2,atom2) - fyradial + f(3,atom2) = f(3,atom2) - fzradial #endif - - if (do_stress) then - tau_Temp(1) = tau_Temp(1) + fxradial * d(1) - tau_Temp(2) = tau_Temp(2) + fxradial * d(2) - tau_Temp(3) = tau_Temp(3) + fxradial * d(3) - tau_Temp(4) = tau_Temp(4) + fyradial * d(1) - tau_Temp(5) = tau_Temp(5) + fyradial * d(2) - tau_Temp(6) = tau_Temp(6) + fyradial * d(3) - tau_Temp(7) = tau_Temp(7) + fzradial * d(1) - tau_Temp(8) = tau_Temp(8) + fzradial * d(2) - tau_Temp(9) = tau_Temp(9) + fzradial * d(3) - virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) + + if (do_stress) then + +#ifdef IS_MPI + id1 = tagRow(atom1) + id2 = tagColumn(atom2) +#else + id1 = atom1 + id2 = atom2 +#endif + + if (molMembershipList(id1) .ne. molMembershipList(id2)) then + + ! because the d vector is the rj - ri vector, and + ! because fxradial, fyradial, and fzradial are the + ! (positive) force on atom i (negative on atom j) we need + ! a negative sign here: + + tau_Temp(1) = tau_Temp(1) - d(1) * fxradial + tau_Temp(2) = tau_Temp(2) - d(1) * fyradial + tau_Temp(3) = tau_Temp(3) - d(1) * fzradial + tau_Temp(4) = tau_Temp(4) - d(2) * fxradial + tau_Temp(5) = tau_Temp(5) - d(2) * fyradial + tau_Temp(6) = tau_Temp(6) - d(2) * fzradial + tau_Temp(7) = tau_Temp(7) - d(3) * fxradial + tau_Temp(8) = tau_Temp(8) - d(3) * fyradial + tau_Temp(9) = tau_Temp(9) - d(3) * fzradial + + virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) + endif + endif endif - + end subroutine do_sticky_pair !! calculates the switching functions and their derivatives for a given subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr) - + real (kind=dp), intent(in) :: r real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr - + ! distances must be in angstroms if (r.lt.SSD_rl) then s = 1.0d0 - sp = 1.0d0 dsdr = 0.0d0 + elseif (r.gt.SSD_ru) then + s = 0.0d0 + dsdr = 0.0d0 + else + s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / & + ((SSD_ru - SSD_rl)**3) + dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3) + endif + + if (r.lt.SSD_rlp) then + sp = 1.0d0 dspdr = 0.0d0 elseif (r.gt.SSD_rup) then - s = 0.0d0 sp = 0.0d0 - dsdr = 0.0d0 dspdr = 0.0d0 else - sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_rup-r)**2) / & - ((SSD_rup - SSD_rl)**3) - dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rl)/((SSD_rup - SSD_rl)**3) - - if (r.gt.SSD_ru) then - s = 0.0d0 - dsdr = 0.0d0 - else - s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / & - ((SSD_ru - SSD_rl)**3) - dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3) - endif + sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rlp) * (SSD_rup-r)**2) / & + ((SSD_rup - SSD_rlp)**3) + dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rlp)/((SSD_rup - SSD_rlp)**3) endif return