| 12 |
|
|
| 13 |
|
contains |
| 14 |
|
|
| 15 |
< |
subroutine do_dipole_pair(atom1, atom2, d, rij, pot, u_l, f, t) |
| 15 |
> |
subroutine do_dipole_pair(atom1, atom2, d, rij, pot, u_l, f, t, & |
| 16 |
> |
do_pot, do_stress) |
| 17 |
|
|
| 18 |
+ |
logical :: do_pot, do_stress |
| 19 |
+ |
|
| 20 |
|
integer atom1, atom2, me1, me2 |
| 21 |
|
double precision rij, mu1, mu2 |
| 22 |
|
double precision dfact1, dfact2, dip2, r2, r3, r5, pre |
| 90 |
|
|
| 91 |
|
vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
| 92 |
|
|
| 93 |
+ |
if (do_pot) then |
| 94 |
|
#ifdef IS_MPI |
| 95 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
| 96 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*taper |
| 95 |
> |
pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
| 96 |
> |
pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*taper |
| 97 |
|
#else |
| 98 |
< |
pot = pot + vterm*taper |
| 98 |
> |
pot = pot + vterm*taper |
| 99 |
|
#endif |
| 100 |
+ |
endif |
| 101 |
|
|
| 102 |
|
dudx = (-dfact1 * d(1) * ((u1dotu2/r3) - & |
| 103 |
|
(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 157 |
|
t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 158 |
|
#endif |
| 159 |
|
|
| 160 |
< |
if (doStress()) then |
| 160 |
> |
if (do_stress) then |
| 161 |
|
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
| 162 |
|
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
| 163 |
|
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
