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use simulation |
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use definitions |
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< |
use forceGlobals |
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< |
use atype_typedefs |
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> |
use atype_module |
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use vector_class |
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#ifdef IS_MPI |
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use mpiSimulation |
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contains |
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< |
subroutine do_dipole_pair(atom1, atom2, d, rij, pot, u_l, f, t) |
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> |
subroutine do_dipole_pair(atom1, atom2, d, rij, pot, u_l, f, t, & |
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> |
do_pot, do_stress) |
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+ |
logical :: do_pot, do_stress |
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integer atom1, atom2, me1, me2 |
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double precision rij, mu1, mu2 |
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double precision dfact1, dfact2, dip2, r2, r3, r5, pre |
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vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
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+ |
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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> |
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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> |
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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t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
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#endif |
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< |
if (doStress()) then |
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> |
if (do_stress) then |
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tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
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tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
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tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
