47 |
|
end subroutine set_gb_pair_params |
48 |
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|
49 |
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|
50 |
< |
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, pot, u_l, f, t, & |
51 |
< |
do_pot, do_stress) |
50 |
> |
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
51 |
> |
pot, u_l, f, t, do_pot) |
52 |
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|
53 |
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integer, intent(in) :: atom1, atom2 |
54 |
|
integer :: id1, id2 |
55 |
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real (kind=dp), intent(inout) :: r, r2 |
56 |
|
real (kind=dp), dimension(3), intent(in) :: d |
57 |
+ |
real (kind=dp), dimension(3), intent(inout) :: fpair |
58 |
|
real (kind=dp) :: pot, sw, vpair |
59 |
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real (kind=dp), dimension(3,nLocal) :: u_l |
60 |
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real (kind=dp), dimension(3,nLocal) :: f |
61 |
|
real (kind=dp), dimension(3,nLocal) :: t |
62 |
< |
logical, intent(in) :: do_pot, do_stress |
62 |
> |
logical, intent(in) :: do_pot |
63 |
|
real (kind = dp), dimension(3) :: ul1 |
64 |
|
real (kind = dp), dimension(3) :: ul2 |
65 |
|
|
352 |
|
t(2,atom2) = t(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
353 |
|
t(3,atom2) = t(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
354 |
|
#endif |
355 |
< |
|
355 |
< |
if (do_stress) then |
356 |
< |
|
357 |
< |
#ifdef IS_MPI |
358 |
< |
id1 = tagRow(atom1) |
359 |
< |
id2 = tagColumn(atom2) |
360 |
< |
#else |
361 |
< |
id1 = atom1 |
362 |
< |
id2 = atom2 |
363 |
< |
#endif |
364 |
< |
|
365 |
< |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
366 |
< |
|
367 |
< |
! because the d vector is the rj - ri vector, and |
368 |
< |
! because dUdx, dUdy, dUdz are the force on atom i, we need a |
369 |
< |
! negative sign here: |
370 |
< |
|
371 |
< |
tau_Temp(1) = tau_Temp(1) - d(1) * dUdx |
372 |
< |
tau_Temp(2) = tau_Temp(2) - d(1) * dUdy |
373 |
< |
tau_Temp(3) = tau_Temp(3) - d(1) * dUdz |
374 |
< |
tau_Temp(4) = tau_Temp(4) - d(2) * dUdx |
375 |
< |
tau_Temp(5) = tau_Temp(5) - d(2) * dUdy |
376 |
< |
tau_Temp(6) = tau_Temp(6) - d(2) * dUdz |
377 |
< |
tau_Temp(7) = tau_Temp(7) - d(3) * dUdx |
378 |
< |
tau_Temp(8) = tau_Temp(8) - d(3) * dUdy |
379 |
< |
tau_Temp(9) = tau_Temp(9) - d(3) * dUdz |
380 |
< |
|
381 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
382 |
< |
endif |
383 |
< |
endif |
384 |
< |
|
355 |
> |
|
356 |
|
if (do_pot) then |
357 |
|
#ifdef IS_MPI |
358 |
|
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
363 |
|
endif |
364 |
|
|
365 |
|
vpair = vpair + 4.0*eps*R126 |
366 |
+ |
fpair(1) = fpair(1) + dUdx |
367 |
+ |
fpair(2) = fpair(2) + dUdy |
368 |
+ |
fpair(3) = fpair(3) + dUdz |
369 |
|
|
370 |
|
return |
371 |
|
end subroutine do_gb_pair |