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mmeineke |
377 |
module reaction_field |
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use force_globals |
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use definitions |
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use atype_module |
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use vector_class |
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chuckv |
460 |
use simulation |
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mmeineke |
377 |
#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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real(kind=dp), save :: rrf |
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real(kind=dp), save :: rt |
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real(kind=dp), save :: dielect |
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real(kind=dp), save :: rrfsq |
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real(kind=dp), save :: pre |
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logical, save :: rf_initialized = .false. |
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contains |
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subroutine initialize_rf(this_rrf, this_rt, this_dielect) |
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real(kind=dp), intent(in) :: this_rrf, this_rt, this_dielect |
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rrf = this_rrf |
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rt = this_rt |
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dielect = this_dielect |
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rrfsq = rrf * rrf |
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pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
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gezelter |
394 |
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write(*,*) 'rrf = ', rrf |
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write(*,*) 'rt = ', rt |
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write(*,*) 'dielect = ', dielect |
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write(*,*) 'pre = ', pre |
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mmeineke |
377 |
rf_initialized = .true. |
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return |
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end subroutine initialize_rf |
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subroutine accumulate_rf(atom1, atom2, rij, u_l) |
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integer, intent(in) :: atom1, atom2 |
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real (kind = dp), intent(in) :: rij |
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chuckv |
460 |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
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mmeineke |
377 |
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integer :: me1, me2 |
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real (kind = dp) :: taper, mu1, mu2 |
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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if (.not.rf_initialized) then |
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write(default_error,*) 'Reaction field not initialized!' |
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return |
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endif |
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if (rij.le.rrf) then |
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if (rij.lt.rt) then |
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taper = 1.0d0 |
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else |
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gezelter |
621 |
write(*,*) 'rf in taper region' |
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mmeineke |
377 |
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
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endif |
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#ifdef IS_MPI |
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me1 = atid_Row(atom1) |
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ul1(1) = u_l_Row(1,atom1) |
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ul1(2) = u_l_Row(2,atom1) |
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ul1(3) = u_l_Row(3,atom1) |
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me2 = atid_Col(atom2) |
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ul2(1) = u_l_Col(1,atom2) |
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ul2(2) = u_l_Col(2,atom2) |
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ul2(3) = u_l_Col(3,atom2) |
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#else |
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me1 = atid(atom1) |
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ul1(1) = u_l(1,atom1) |
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ul1(2) = u_l(2,atom1) |
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ul1(3) = u_l(3,atom1) |
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me2 = atid(atom2) |
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ul2(1) = u_l(1,atom2) |
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ul2(2) = u_l(2,atom2) |
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ul2(3) = u_l(3,atom2) |
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#endif |
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call getElementProperty(atypes, me1, "dipole_moment", mu1) |
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call getElementProperty(atypes, me2, "dipole_moment", mu2) |
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#ifdef IS_MPI |
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rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
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rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
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rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
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gezelter |
394 |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
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rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
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rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
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mmeineke |
377 |
#else |
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rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
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rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
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rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
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gezelter |
394 |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
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rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
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rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
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mmeineke |
377 |
#endif |
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endif |
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return |
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end subroutine accumulate_rf |
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subroutine accumulate_self_rf(atom1, mu1, u_l) |
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integer, intent(in) :: atom1 |
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real(kind=dp), intent(in) :: mu1 |
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chuckv |
460 |
real(kind=dp), dimension(3,getNlocal()) :: u_l |
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mmeineke |
377 |
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!! should work for both MPI and non-MPI version since this is not pairwise. |
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rf(1,atom1) = rf(1,atom1) + u_l(1,atom1)*mu1 |
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rf(2,atom1) = rf(2,atom1) + u_l(2,atom1)*mu1 |
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rf(3,atom1) = rf(3,atom1) + u_l(3,atom1)*mu1 |
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return |
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end subroutine accumulate_self_rf |
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subroutine reaction_field_final(a1, mu1, u_l, rfpot, t, do_pot) |
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integer, intent(in) :: a1 |
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real (kind=dp), intent(in) :: mu1 |
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real (kind=dp), intent(inout) :: rfpot |
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logical, intent(in) :: do_pot |
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chuckv |
460 |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
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real (kind = dp), dimension(3,getNlocal()) :: t |
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mmeineke |
377 |
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if (.not.rf_initialized) then |
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write(default_error,*) 'Reaction field not initialized!' |
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return |
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endif |
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! compute torques on dipoles: |
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! pre converts from mu in units of debye to kcal/mol |
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gezelter |
394 |
! The torque contribution is dipole cross reaction_field |
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mmeineke |
377 |
t(1,a1) = t(1,a1) + pre*mu1*(u_l(2,a1)*rf(3,a1) - u_l(3,a1)*rf(2,a1)) |
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t(2,a1) = t(2,a1) + pre*mu1*(u_l(3,a1)*rf(1,a1) - u_l(1,a1)*rf(3,a1)) |
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t(3,a1) = t(3,a1) + pre*mu1*(u_l(1,a1)*rf(2,a1) - u_l(2,a1)*rf(1,a1)) |
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! the potential contribution is -1/2 dipole dot reaction_field |
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if (do_pot) then |
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rfpot = rfpot - 0.5d0 * pre * mu1 * & |
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(rf(1,a1)*u_l(1,a1) + rf(2,a1)*u_l(2,a1) + rf(3,a1)*u_l(3,a1)) |
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endif |
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return |
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end subroutine reaction_field_final |
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subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, f, do_stress) |
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integer, intent(in) :: atom1, atom2 |
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real(kind=dp), dimension(3), intent(in) :: d |
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real(kind=dp), intent(in) :: rij |
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chuckv |
460 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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real( kind = dp ), dimension(3,getNlocal()) :: f |
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mmeineke |
377 |
logical, intent(in) :: do_stress |
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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real (kind = dp) :: dtdr |
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real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
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integer :: me1, me2 |
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real (kind = dp) :: mu1, mu2 |
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if (.not.rf_initialized) then |
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write(default_error,*) 'Reaction field not initialized!' |
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return |
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endif |
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if (rij.le.rrf) then |
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if (rij.lt.rt) then |
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dtdr = 0.0d0 |
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else |
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gezelter |
621 |
write(*,*) 'rf correct in taper region' |
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mmeineke |
377 |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
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endif |
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#ifdef IS_MPI |
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me1 = atid_Row(atom1) |
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ul1(1) = u_l_Row(1,atom1) |
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ul1(2) = u_l_Row(2,atom1) |
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ul1(3) = u_l_Row(3,atom1) |
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me2 = atid_Col(atom2) |
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ul2(1) = u_l_Col(1,atom2) |
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ul2(2) = u_l_Col(2,atom2) |
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ul2(3) = u_l_Col(3,atom2) |
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#else |
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me1 = atid(atom1) |
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ul1(1) = u_l(1,atom1) |
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ul1(2) = u_l(2,atom1) |
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ul1(3) = u_l(3,atom1) |
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me2 = atid(atom2) |
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ul2(1) = u_l(1,atom2) |
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ul2(2) = u_l(2,atom2) |
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ul2(3) = u_l(3,atom2) |
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#endif |
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call getElementProperty(atypes, me1, "dipole_moment", mu1) |
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call getElementProperty(atypes, me2, "dipole_moment", mu2) |
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u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
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dudx = - pre*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
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dudy = - pre*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
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dudz = - pre*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
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#ifdef IS_MPI |
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f_Row(1,atom1) = f_Row(1,atom1) + dudx |
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f_Row(2,atom1) = f_Row(2,atom1) + dudy |
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f_Row(3,atom1) = f_Row(3,atom1) + dudz |
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f_Col(1,atom2) = f_Col(1,atom2) - dudx |
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f_Col(2,atom2) = f_Col(2,atom2) - dudy |
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f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 230 |
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#else |
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f(1,atom1) = f(1,atom1) + dudx |
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f(2,atom1) = f(2,atom1) + dudy |
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f(3,atom1) = f(3,atom1) + dudz |
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f(1,atom2) = f(1,atom2) - dudx |
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f(2,atom2) = f(2,atom2) - dudy |
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f(3,atom2) = f(3,atom2) - dudz |
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#endif |
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| 240 |
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if (do_stress) then |
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gezelter |
483 |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
| 242 |
gezelter |
611 |
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| 243 |
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! because the d vector is the rj - ri vector, and |
| 244 |
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! because dudx, dudy, and dudz are the |
| 245 |
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! (positive) force on atom i (negative on atom j) we need |
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! a negative sign here: |
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tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
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tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 250 |
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tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
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tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 252 |
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tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 253 |
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tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
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tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 255 |
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tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 256 |
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tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 257 |
gezelter |
483 |
virial_Temp = virial_Temp + & |
| 258 |
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(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 259 |
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endif |
| 260 |
mmeineke |
377 |
endif |
| 261 |
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endif |
| 262 |
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| 263 |
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return |
| 264 |
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end subroutine rf_correct_forces |
| 265 |
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end module reaction_field |
