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mmeineke |
377 |
!! This Module Calculates forces due to SSD potential and VDW interactions |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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!! This module contains the Public procedures: |
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!! Corresponds to the force field defined in ssd_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @author Christopher Fennel |
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!! @author J. Daniel Gezelter |
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chuckv |
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!! @version $Id: calc_sticky_pair.F90,v 1.16 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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mmeineke |
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module sticky_pair |
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use force_globals |
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use definitions |
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chuckv |
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use simulation |
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mmeineke |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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logical, save :: sticky_initialized = .false. |
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mmeineke |
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real( kind = dp ), save :: SSD_w0 = 0.0_dp |
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real( kind = dp ), save :: SSD_v0 = 0.0_dp |
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gezelter |
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real( kind = dp ), save :: SSD_v0p = 0.0_dp |
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mmeineke |
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real( kind = dp ), save :: SSD_rl = 0.0_dp |
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real( kind = dp ), save :: SSD_ru = 0.0_dp |
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gezelter |
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real( kind = dp ), save :: SSD_rlp = 0.0_dp |
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mmeineke |
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real( kind = dp ), save :: SSD_rup = 0.0_dp |
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gezelter |
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real( kind = dp ), save :: SSD_rbig = 0.0_dp |
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mmeineke |
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public :: check_sticky_FF |
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public :: set_sticky_params |
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public :: do_sticky_pair |
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contains |
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subroutine check_sticky_FF(status) |
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integer :: status |
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status = -1 |
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if (sticky_initialized) status = 0 |
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return |
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end subroutine check_sticky_FF |
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gezelter |
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subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, & |
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sticky_rl, sticky_ru, sticky_rlp, sticky_rup) |
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real( kind = dp ), intent(in) :: sticky_w0, sticky_v0, sticky_v0p |
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real( kind = dp ), intent(in) :: sticky_rl, sticky_ru |
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real( kind = dp ), intent(in) :: sticky_rlp, sticky_rup |
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mmeineke |
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! we could pass all 5 parameters if we felt like it... |
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SSD_w0 = sticky_w0 |
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SSD_v0 = sticky_v0 |
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gezelter |
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SSD_v0p = sticky_v0p |
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SSD_rl = sticky_rl |
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SSD_ru = sticky_ru |
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SSD_rlp = sticky_rlp |
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SSD_rup = sticky_rup |
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gezelter |
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if (SSD_ru .gt. SSD_rup) then |
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SSD_rbig = SSD_ru |
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else |
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SSD_rbig = SSD_rup |
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endif |
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mmeineke |
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sticky_initialized = .true. |
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return |
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end subroutine set_sticky_params |
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subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t, & |
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do_pot, do_stress) |
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mmeineke |
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mmeineke |
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!! This routine does only the sticky portion of the SSD potential |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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!! The Lennard-Jones and dipolar interaction must be handled separately. |
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mmeineke |
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mmeineke |
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!! We assume that the rotation matrices have already been calculated |
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!! and placed in the A array. |
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mmeineke |
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mmeineke |
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!! i and j are pointers to the two SSD atoms |
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integer, intent(in) :: atom1, atom2 |
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real (kind=dp), intent(inout) :: rij, r2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp) :: pot |
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chuckv |
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real (kind=dp), dimension(9,nLocal) :: A |
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real (kind=dp), dimension(3,nLocal) :: f |
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real (kind=dp), dimension(3,nLocal) :: t |
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mmeineke |
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logical, intent(in) :: do_pot, do_stress |
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real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
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real (kind=dp) :: r3, r5, r6, s, sp, dsdr, dspdr |
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real (kind=dp) :: wi, wj, w, wip, wjp, wp |
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real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
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real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz |
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real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
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real (kind=dp) :: dwipdux, dwipduy, dwipduz, dwjpdux, dwjpduy, dwjpduz |
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real (kind=dp) :: zif, zis, zjf, zjs, uglyi, uglyj |
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real (kind=dp) :: drdx, drdy, drdz |
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real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
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real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
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real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
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real (kind=dp) :: fxradial, fyradial, fzradial |
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gezelter |
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real (kind=dp) :: rijtest, rjitest |
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mmeineke |
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real (kind=dp) :: radcomxi, radcomyi, radcomzi |
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real (kind=dp) :: radcomxj, radcomyj, radcomzj |
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tim |
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integer :: id1, id2 |
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mmeineke |
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mmeineke |
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if (.not.sticky_initialized) then |
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write(*,*) 'Sticky forces not initialized!' |
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return |
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endif |
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mmeineke |
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gezelter |
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if ( rij .LE. SSD_rbig ) then |
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mmeineke |
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r3 = r2*rij |
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r5 = r3*r2 |
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drdx = d(1) / rij |
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drdy = d(2) / rij |
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drdz = d(3) / rij |
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mmeineke |
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#ifdef IS_MPI |
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mmeineke |
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! rotate the inter-particle separation into the two different |
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! body-fixed coordinate systems: |
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xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
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yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
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zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
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! negative sign because this is the vector from j to i: |
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xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
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yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
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zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
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mmeineke |
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#else |
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mmeineke |
534 |
! rotate the inter-particle separation into the two different |
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! body-fixed coordinate systems: |
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xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
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yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
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zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
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! negative sign because this is the vector from j to i: |
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xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
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yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
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zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
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mmeineke |
377 |
#endif |
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mmeineke |
534 |
xi2 = xi*xi |
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yi2 = yi*yi |
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zi2 = zi*zi |
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xj2 = xj*xj |
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yj2 = yj*yj |
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zj2 = zj*zj |
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call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
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wi = 2.0d0*(xi2-yi2)*zi / r3 |
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wj = 2.0d0*(xj2-yj2)*zj / r3 |
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w = wi+wj |
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zif = zi/rij - 0.6d0 |
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zis = zi/rij + 0.8d0 |
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zjf = zj/rij - 0.6d0 |
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zjs = zj/rij + 0.8d0 |
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wip = zif*zif*zis*zis - SSD_w0 |
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wjp = zjf*zjf*zjs*zjs - SSD_w0 |
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wp = wip + wjp |
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if (do_pot) then |
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mmeineke |
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#ifdef IS_MPI |
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gezelter |
635 |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
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pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
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mmeineke |
377 |
#else |
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gezelter |
635 |
pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
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mmeineke |
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#endif |
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mmeineke |
534 |
endif |
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dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
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dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
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dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
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dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
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dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
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dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
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uglyi = zif*zif*zis + zif*zis*zis |
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uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
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dwipdx = -2.0d0*xi*zi*uglyi/r3 |
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dwipdy = -2.0d0*yi*zi*uglyi/r3 |
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dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
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dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
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dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
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dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
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dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
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dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
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dwiduz = - 8.0d0*xi*yi*zi/r3 |
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dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
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dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
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dwjduz = - 8.0d0*xj*yj*zj/r3 |
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dwipdux = 2.0d0*yi*uglyi/rij |
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dwipduy = -2.0d0*xi*uglyi/rij |
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dwipduz = 0.0d0 |
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dwjpdux = 2.0d0*yj*uglyj/rij |
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dwjpduy = -2.0d0*xj*uglyj/rij |
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dwjpduz = 0.0d0 |
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! do the torques first since they are easy: |
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! remember that these are still in the body fixed axes |
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gezelter |
635 |
txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux) |
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tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy) |
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tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz) |
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mmeineke |
534 |
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gezelter |
635 |
txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux) |
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tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy) |
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tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz) |
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mmeineke |
534 |
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! go back to lab frame using transpose of rotation matrix: |
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mmeineke |
377 |
#ifdef IS_MPI |
241 |
mmeineke |
534 |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
242 |
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a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
243 |
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t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
244 |
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a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
245 |
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t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
246 |
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a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
247 |
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248 |
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t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
249 |
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a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
250 |
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t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
251 |
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a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
252 |
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t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
253 |
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a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
254 |
mmeineke |
377 |
#else |
255 |
mmeineke |
534 |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
256 |
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t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
257 |
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t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
258 |
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259 |
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t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
260 |
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t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
261 |
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t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
262 |
mmeineke |
377 |
#endif |
263 |
mmeineke |
534 |
! Now, on to the forces: |
264 |
mmeineke |
377 |
|
265 |
mmeineke |
534 |
! first rotate the i terms back into the lab frame: |
266 |
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267 |
gezelter |
635 |
radcomxi = SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx |
268 |
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radcomyi = SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy |
269 |
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radcomzi = SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz |
270 |
mmeineke |
534 |
|
271 |
gezelter |
635 |
radcomxj = SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx |
272 |
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radcomyj = SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy |
273 |
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radcomzj = SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz |
274 |
mmeineke |
534 |
|
275 |
mmeineke |
377 |
#ifdef IS_MPI |
276 |
mmeineke |
534 |
fxii = a_Row(1,atom1)*(radcomxi) + & |
277 |
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a_Row(4,atom1)*(radcomyi) + & |
278 |
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a_Row(7,atom1)*(radcomzi) |
279 |
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fyii = a_Row(2,atom1)*(radcomxi) + & |
280 |
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a_Row(5,atom1)*(radcomyi) + & |
281 |
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a_Row(8,atom1)*(radcomzi) |
282 |
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fzii = a_Row(3,atom1)*(radcomxi) + & |
283 |
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a_Row(6,atom1)*(radcomyi) + & |
284 |
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a_Row(9,atom1)*(radcomzi) |
285 |
mmeineke |
377 |
|
286 |
mmeineke |
534 |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
287 |
|
|
a_Col(4,atom2)*(radcomyj) + & |
288 |
|
|
a_Col(7,atom2)*(radcomzj) |
289 |
|
|
fyjj = a_Col(2,atom2)*(radcomxj) + & |
290 |
|
|
a_Col(5,atom2)*(radcomyj) + & |
291 |
|
|
a_Col(8,atom2)*(radcomzj) |
292 |
|
|
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
293 |
|
|
a_Col(6,atom2)*(radcomyj) + & |
294 |
|
|
a_Col(9,atom2)*(radcomzj) |
295 |
mmeineke |
377 |
#else |
296 |
mmeineke |
534 |
fxii = a(1,atom1)*(radcomxi) + & |
297 |
|
|
a(4,atom1)*(radcomyi) + & |
298 |
|
|
a(7,atom1)*(radcomzi) |
299 |
|
|
fyii = a(2,atom1)*(radcomxi) + & |
300 |
|
|
a(5,atom1)*(radcomyi) + & |
301 |
|
|
a(8,atom1)*(radcomzi) |
302 |
|
|
fzii = a(3,atom1)*(radcomxi) + & |
303 |
|
|
a(6,atom1)*(radcomyi) + & |
304 |
|
|
a(9,atom1)*(radcomzi) |
305 |
mmeineke |
377 |
|
306 |
mmeineke |
534 |
fxjj = a(1,atom2)*(radcomxj) + & |
307 |
|
|
a(4,atom2)*(radcomyj) + & |
308 |
|
|
a(7,atom2)*(radcomzj) |
309 |
|
|
fyjj = a(2,atom2)*(radcomxj) + & |
310 |
|
|
a(5,atom2)*(radcomyj) + & |
311 |
|
|
a(8,atom2)*(radcomzj) |
312 |
|
|
fzjj = a(3,atom2)*(radcomxj)+ & |
313 |
|
|
a(6,atom2)*(radcomyj) + & |
314 |
|
|
a(9,atom2)*(radcomzj) |
315 |
mmeineke |
377 |
#endif |
316 |
|
|
|
317 |
mmeineke |
534 |
fxij = -fxii |
318 |
|
|
fyij = -fyii |
319 |
|
|
fzij = -fzii |
320 |
|
|
|
321 |
|
|
fxji = -fxjj |
322 |
|
|
fyji = -fyjj |
323 |
|
|
fzji = -fzjj |
324 |
|
|
|
325 |
|
|
! now assemble these with the radial-only terms: |
326 |
|
|
|
327 |
gezelter |
635 |
fxradial = 0.5d0*(SSD_v0*dsdr*drdx*w + SSD_v0p*dspdr*drdx*wp + fxii + fxji) |
328 |
|
|
fyradial = 0.5d0*(SSD_v0*dsdr*drdy*w + SSD_v0p*dspdr*drdy*wp + fyii + fyji) |
329 |
|
|
fzradial = 0.5d0*(SSD_v0*dsdr*drdz*w + SSD_v0p*dspdr*drdz*wp + fzii + fzji) |
330 |
mmeineke |
534 |
|
331 |
mmeineke |
377 |
#ifdef IS_MPI |
332 |
mmeineke |
534 |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
333 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
334 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
335 |
|
|
|
336 |
|
|
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
337 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
338 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
339 |
mmeineke |
377 |
#else |
340 |
mmeineke |
534 |
f(1,atom1) = f(1,atom1) + fxradial |
341 |
|
|
f(2,atom1) = f(2,atom1) + fyradial |
342 |
|
|
f(3,atom1) = f(3,atom1) + fzradial |
343 |
|
|
|
344 |
|
|
f(1,atom2) = f(1,atom2) - fxradial |
345 |
|
|
f(2,atom2) = f(2,atom2) - fyradial |
346 |
|
|
f(3,atom2) = f(3,atom2) - fzradial |
347 |
mmeineke |
377 |
#endif |
348 |
mmeineke |
534 |
|
349 |
gezelter |
730 |
if (do_stress) then |
350 |
|
|
|
351 |
tim |
727 |
#ifdef IS_MPI |
352 |
|
|
id1 = tagRow(atom1) |
353 |
|
|
id2 = tagColumn(atom2) |
354 |
|
|
#else |
355 |
|
|
id1 = atom1 |
356 |
|
|
id2 = atom2 |
357 |
|
|
#endif |
358 |
|
|
|
359 |
|
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
360 |
gezelter |
611 |
|
361 |
|
|
! because the d vector is the rj - ri vector, and |
362 |
|
|
! because fxradial, fyradial, and fzradial are the |
363 |
|
|
! (positive) force on atom i (negative on atom j) we need |
364 |
|
|
! a negative sign here: |
365 |
|
|
|
366 |
|
|
tau_Temp(1) = tau_Temp(1) - d(1) * fxradial |
367 |
|
|
tau_Temp(2) = tau_Temp(2) - d(1) * fyradial |
368 |
|
|
tau_Temp(3) = tau_Temp(3) - d(1) * fzradial |
369 |
|
|
tau_Temp(4) = tau_Temp(4) - d(2) * fxradial |
370 |
|
|
tau_Temp(5) = tau_Temp(5) - d(2) * fyradial |
371 |
|
|
tau_Temp(6) = tau_Temp(6) - d(2) * fzradial |
372 |
|
|
tau_Temp(7) = tau_Temp(7) - d(3) * fxradial |
373 |
|
|
tau_Temp(8) = tau_Temp(8) - d(3) * fyradial |
374 |
|
|
tau_Temp(9) = tau_Temp(9) - d(3) * fzradial |
375 |
|
|
|
376 |
mmeineke |
534 |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
377 |
|
|
endif |
378 |
gezelter |
483 |
endif |
379 |
mmeineke |
377 |
endif |
380 |
mmeineke |
534 |
|
381 |
mmeineke |
377 |
end subroutine do_sticky_pair |
382 |
|
|
|
383 |
|
|
!! calculates the switching functions and their derivatives for a given |
384 |
|
|
subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr) |
385 |
gezelter |
635 |
|
386 |
mmeineke |
377 |
real (kind=dp), intent(in) :: r |
387 |
|
|
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
388 |
gezelter |
635 |
|
389 |
mmeineke |
377 |
! distances must be in angstroms |
390 |
|
|
|
391 |
|
|
if (r.lt.SSD_rl) then |
392 |
|
|
s = 1.0d0 |
393 |
|
|
dsdr = 0.0d0 |
394 |
gezelter |
635 |
elseif (r.gt.SSD_ru) then |
395 |
|
|
s = 0.0d0 |
396 |
|
|
dsdr = 0.0d0 |
397 |
|
|
else |
398 |
|
|
s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / & |
399 |
|
|
((SSD_ru - SSD_rl)**3) |
400 |
|
|
dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3) |
401 |
|
|
endif |
402 |
|
|
|
403 |
|
|
if (r.lt.SSD_rlp) then |
404 |
|
|
sp = 1.0d0 |
405 |
mmeineke |
377 |
dspdr = 0.0d0 |
406 |
|
|
elseif (r.gt.SSD_rup) then |
407 |
|
|
sp = 0.0d0 |
408 |
|
|
dspdr = 0.0d0 |
409 |
|
|
else |
410 |
gezelter |
635 |
sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rlp) * (SSD_rup-r)**2) / & |
411 |
|
|
((SSD_rup - SSD_rlp)**3) |
412 |
|
|
dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rlp)/((SSD_rup - SSD_rlp)**3) |
413 |
mmeineke |
377 |
endif |
414 |
|
|
|
415 |
|
|
return |
416 |
|
|
end subroutine calc_sw_fnc |
417 |
|
|
end module sticky_pair |