| 1 |
mmeineke |
377 |
module dipole_dipole |
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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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chuckv |
901 |
use status |
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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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mmeineke |
626 |
PRIVATE |
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gezelter |
945 |
real(kind=dp), save :: ecr = 0.0 |
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mmeineke |
469 |
real(kind=dp), save :: rt = 0.0 |
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mmeineke |
626 |
real(kind=dp), save :: pre = 0.0 |
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chuckv |
901 |
logical, save :: haveCutoffs = .false. |
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logical, save :: haveMomentMap = .false. |
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mmeineke |
377 |
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| 21 |
mmeineke |
626 |
public::setCutoffsDipole |
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public::do_dipole_pair |
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chuckv |
901 |
type :: MomentList |
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real(kind=DP) :: dipole_moment = 0.0_DP |
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end type MomentList |
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type(MomentList), dimension(:),allocatable :: MomentMap |
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mmeineke |
377 |
contains |
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gezelter |
945 |
subroutine setCutoffsDipole(this_ecr, this_rt) |
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real(kind=dp), intent(in) :: this_ecr, this_rt |
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ecr = this_ecr |
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mmeineke |
377 |
rt = this_rt |
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mmeineke |
843 |
|
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! pre converts from mu in units of debye to kcal/mol |
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chuckv |
388 |
pre = 14.38362_dp |
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gezelter |
394 |
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chuckv |
901 |
haveCutoffs = .true. |
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mmeineke |
377 |
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return |
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mmeineke |
626 |
end subroutine setCutoffsDipole |
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mmeineke |
377 |
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chuckv |
901 |
subroutine createMomentMap(status) |
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integer :: nAtypes |
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integer :: status |
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integer :: i |
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real (kind=DP) :: thisDP |
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logical :: thisProperty |
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status = 0 |
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nAtypes = getSize(atypes) |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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if (.not. allocated(MomentMap)) then |
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allocate(MomentMap(nAtypes)) |
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endif |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_DP", thisProperty) |
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if (thisProperty) then |
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call getElementProperty(atypes, i, "dipole_moment", thisDP) |
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MomentMap(i)%dipole_moment = thisDP |
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endif |
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end do |
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haveMomentMap = .true. |
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end subroutine createMomentMap |
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chuckv |
460 |
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
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mmeineke |
377 |
do_pot, do_stress) |
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logical :: do_pot, do_stress |
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tim |
727 |
integer atom1, atom2, me1, me2, id1, id2 |
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chuckv |
901 |
integer :: localError |
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mmeineke |
377 |
real(kind=dp) :: rij, mu1, mu2 |
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mmeineke |
469 |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
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mmeineke |
377 |
real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
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real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 |
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real(kind=dp) :: taper, dtdr, vterm |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3) :: d |
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chuckv |
898 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
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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 |
377 |
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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chuckv |
901 |
if (.not. haveCutoffs) then |
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write(default_error,*) 'Dipole-dipole does not have cutoffs set!' |
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mmeineke |
377 |
return |
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endif |
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chuckv |
901 |
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if (.not.haveMomentMap) then |
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localError = 0 |
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call createMomentMap(localError) |
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if ( localError .ne. 0 ) then |
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call handleError("dipole-dipole", "MomentMap creation failed!") |
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return |
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end if |
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endif |
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mmeineke |
377 |
#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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chuckv |
901 |
mu1 = MomentMap(me1)%dipole_moment |
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mu2 = MomentMap(me2)%dipole_moment |
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mmeineke |
443 |
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gezelter |
945 |
if (rij.le.ecr) then |
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mmeineke |
377 |
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if (rij.lt.rt) then |
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taper = 1.0d0 |
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dtdr = 0.0d0 |
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else |
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gezelter |
945 |
taper = (ecr + 2.0d0*rij - 3.0d0*rt)*(ecr-rij)**2/ ((ecr-rt)**3) |
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dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-rt)**3) |
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mmeineke |
377 |
endif |
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chuckv |
901 |
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mmeineke |
377 |
r3 = r2*rij |
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r5 = r3*r2 |
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rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
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rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
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u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
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chuckv |
901 |
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mmeineke |
377 |
dip2 = pre * mu1 * mu2 |
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dfact1 = 3.0d0*dip2 / r2 |
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dfact2 = 3.0d0*dip2 / r5 |
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chuckv |
901 |
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mmeineke |
377 |
vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
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chuckv |
901 |
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mmeineke |
377 |
if (do_pot) then |
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#ifdef IS_MPI |
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pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
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pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*taper |
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#else |
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pot = pot + vterm*taper |
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#endif |
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endif |
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dudx = (-dfact1 * d(1) * ((u1dotu2/r3) - & |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
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dfact2*(ul1(1)*rdotu2 + ul2(1)*rdotu1))*taper + & |
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vterm*dtdr*d(1)/rij |
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dudy = (-dfact1 * d(2) * ((u1dotu2/r3) - & |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
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dfact2*(ul1(2)*rdotu2 + ul2(2)*rdotu1))*taper + & |
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vterm*dtdr*d(2)/rij |
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dudz = (-dfact1 * d(3) * ((u1dotu2/r3) - & |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
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dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + & |
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vterm*dtdr*d(3)/rij |
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mmeineke |
469 |
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mmeineke |
377 |
dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper |
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dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper |
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dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper |
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mmeineke |
469 |
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mmeineke |
377 |
dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper |
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dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper |
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dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper |
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mmeineke |
469 |
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mmeineke |
377 |
#ifdef IS_MPI |
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chuckv |
482 |
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 |
| 202 |
mmeineke |
377 |
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| 203 |
chuckv |
482 |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
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f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 205 |
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f_Col(3,atom2) = f_Col(3,atom2) - dudz |
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mmeineke |
377 |
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t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
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t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
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t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
| 210 |
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| 211 |
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t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
| 212 |
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t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 213 |
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t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
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#else |
| 215 |
chuckv |
482 |
f(1,atom1) = f(1,atom1) + dudx |
| 216 |
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f(2,atom1) = f(2,atom1) + dudy |
| 217 |
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f(3,atom1) = f(3,atom1) + dudz |
| 218 |
mmeineke |
377 |
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| 219 |
chuckv |
482 |
f(1,atom2) = f(1,atom2) - dudx |
| 220 |
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f(2,atom2) = f(2,atom2) - dudy |
| 221 |
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f(3,atom2) = f(3,atom2) - dudz |
| 222 |
mmeineke |
377 |
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| 223 |
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t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 224 |
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t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 225 |
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t(3,atom1) = t(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
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| 227 |
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t(1,atom2) = t(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
| 228 |
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t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 229 |
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t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 230 |
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#endif |
| 231 |
tim |
727 |
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| 232 |
gezelter |
730 |
if (do_stress) then |
| 233 |
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| 234 |
tim |
727 |
#ifdef IS_MPI |
| 235 |
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id1 = tagRow(atom1) |
| 236 |
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id2 = tagColumn(atom2) |
| 237 |
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#else |
| 238 |
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id1 = atom1 |
| 239 |
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id2 = atom2 |
| 240 |
gezelter |
730 |
#endif |
| 241 |
tim |
727 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 242 |
gezelter |
483 |
|
| 243 |
gezelter |
611 |
! because the d vector is the rj - ri vector, and |
| 244 |
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! because dudx, dudy, dudz are the (positive) force on |
| 245 |
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! atom i (negative on atom j) we need a negative sign here: |
| 246 |
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| 247 |
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tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 248 |
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tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 249 |
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tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
| 250 |
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tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 251 |
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tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 252 |
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tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
| 253 |
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tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 254 |
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tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 255 |
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tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 256 |
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| 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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| 260 |
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endif |
| 261 |
mmeineke |
377 |
endif |
| 262 |
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| 263 |
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endif |
| 264 |
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| 265 |
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return |
| 266 |
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end subroutine do_dipole_pair |
| 267 |
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| 268 |
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end module dipole_dipole |
