| 4 |
|
use definitions |
| 5 |
|
use atype_module |
| 6 |
|
use vector_class |
| 7 |
+ |
use simulation |
| 8 |
|
#ifdef IS_MPI |
| 9 |
|
use mpiSimulation |
| 10 |
|
#endif |
| 11 |
|
implicit none |
| 12 |
|
|
| 13 |
< |
real(kind=dp), save :: rrf |
| 14 |
< |
real(kind=dp), save :: rt |
| 15 |
< |
real(kind=dp), save :: rrfsq |
| 16 |
< |
real(kind=dp), save :: pre |
| 13 |
> |
real(kind=dp), save :: rrf = 0.0 |
| 14 |
> |
real(kind=dp), save :: rt = 0.0 |
| 15 |
> |
real(kind=dp), save :: rrfsq = 0.0 |
| 16 |
> |
real(kind=dp), save :: pre = 0.0 |
| 17 |
|
logical, save :: dipole_initialized = .false. |
| 18 |
|
|
| 19 |
|
contains |
| 25 |
|
rrfsq = rrf * rrf |
| 26 |
|
! pre converts from mu in units of debye to kcal/mol |
| 27 |
|
pre = 14.38362_dp |
| 28 |
< |
|
| 28 |
> |
|
| 29 |
|
dipole_initialized = .true. |
| 30 |
|
|
| 31 |
|
return |
| 32 |
|
end subroutine initialize_dipole |
| 33 |
|
|
| 33 |
– |
|
| 34 |
|
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
| 35 |
|
do_pot, do_stress) |
| 36 |
|
|
| 38 |
|
|
| 39 |
|
integer atom1, atom2, me1, me2 |
| 40 |
|
real(kind=dp) :: rij, mu1, mu2 |
| 41 |
< |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5, pre |
| 41 |
> |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
| 42 |
|
real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
| 43 |
|
real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 |
| 44 |
|
real(kind=dp) :: taper, dtdr, vterm |
| 45 |
|
|
| 46 |
|
real( kind = dp ) :: pot |
| 47 |
|
real( kind = dp ), dimension(3) :: d |
| 48 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
| 49 |
< |
real( kind = dp ), dimension(:,:) :: f |
| 50 |
< |
real( kind = dp ), dimension(:,:) :: t |
| 48 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 49 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 50 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 51 |
|
|
| 52 |
|
real (kind = dp), dimension(3) :: ul1 |
| 53 |
|
real (kind = dp), dimension(3) :: ul2 |
| 79 |
|
ul2(3) = u_l(3,atom2) |
| 80 |
|
#endif |
| 81 |
|
|
| 82 |
+ |
|
| 83 |
|
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
| 84 |
|
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
| 85 |
|
|
| 92 |
|
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
| 93 |
|
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 94 |
|
endif |
| 95 |
< |
|
| 95 |
> |
|
| 96 |
|
r3 = r2*rij |
| 97 |
|
r5 = r3*r2 |
| 98 |
|
|
| 99 |
|
rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
| 100 |
|
rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
| 101 |
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 102 |
< |
|
| 102 |
> |
|
| 103 |
|
dip2 = pre * mu1 * mu2 |
| 103 |
– |
|
| 104 |
|
dfact1 = 3.0d0*dip2 / r2 |
| 105 |
|
dfact2 = 3.0d0*dip2 / r5 |
| 106 |
< |
|
| 106 |
> |
|
| 107 |
|
vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
| 108 |
< |
|
| 108 |
> |
|
| 109 |
|
if (do_pot) then |
| 110 |
|
#ifdef IS_MPI |
| 111 |
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
| 129 |
|
(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 130 |
|
dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + & |
| 131 |
|
vterm*dtdr*d(3)/rij |
| 132 |
< |
|
| 132 |
> |
|
| 133 |
|
dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper |
| 134 |
|
dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper |
| 135 |
|
dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper |
| 136 |
< |
|
| 136 |
> |
|
| 137 |
|
dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper |
| 138 |
|
dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper |
| 139 |
|
dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper |
| 140 |
|
|
| 141 |
< |
|
| 141 |
> |
|
| 142 |
|
#ifdef IS_MPI |
| 143 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 144 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 174 |
|
#endif |
| 175 |
|
|
| 176 |
|
if (do_stress) then |
| 177 |
< |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
| 178 |
< |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
| 179 |
< |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
| 180 |
< |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
| 181 |
< |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
| 182 |
< |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
| 183 |
< |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
| 184 |
< |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
| 185 |
< |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
| 186 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 177 |
> |
|
| 178 |
> |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
| 179 |
> |
|
| 180 |
> |
! because the d vector is the rj - ri vector, and |
| 181 |
> |
! because dudx, dudy, dudz are the (positive) force on |
| 182 |
> |
! atom i (negative on atom j) we need a negative sign here: |
| 183 |
> |
|
| 184 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 185 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 186 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
| 187 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 188 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 189 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
| 190 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 191 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 192 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 193 |
> |
|
| 194 |
> |
virial_Temp = virial_Temp + & |
| 195 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 196 |
> |
|
| 197 |
> |
endif |
| 198 |
|
endif |
| 199 |
|
|
| 200 |
|
endif |
