| 250 |
|
subroutine allocateEAM(status) |
| 251 |
|
integer, intent(out) :: status |
| 252 |
|
|
| 253 |
– |
integer :: nlocal |
| 253 |
|
#ifdef IS_MPI |
| 254 |
|
integer :: nrow |
| 255 |
|
integer :: ncol |
| 257 |
|
integer :: alloc_stat |
| 258 |
|
|
| 259 |
|
|
| 261 |
– |
nlocal = getNlocal() |
| 260 |
|
status = 0 |
| 261 |
|
#ifdef IS_MPI |
| 262 |
|
nrow = getNrow(plan_row) |
| 651 |
|
|
| 652 |
|
|
| 653 |
|
!! Does EAM pairwise Force calculation. |
| 654 |
< |
subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
| 654 |
> |
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 655 |
> |
pot, f, do_pot) |
| 656 |
|
!Arguments |
| 657 |
|
integer, intent(in) :: atom1, atom2 |
| 658 |
|
real( kind = dp ), intent(in) :: rij, r2 |
| 659 |
< |
real( kind = dp ) :: pot |
| 660 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 659 |
> |
real( kind = dp ) :: pot, sw, vpair |
| 660 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
| 661 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 662 |
< |
logical, intent(in) :: do_pot, do_stress |
| 662 |
> |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 663 |
> |
|
| 664 |
> |
logical, intent(in) :: do_pot |
| 665 |
|
|
| 666 |
|
real( kind = dp ) :: drdx,drdy,drdz |
| 667 |
|
real( kind = dp ) :: d2 |
| 814 |
|
f(3,atom2) = f(3,atom2) - fz |
| 815 |
|
#endif |
| 816 |
|
|
| 817 |
+ |
vpair = vpair + phab |
| 818 |
+ |
fpair(1) = fpair(1) + fx |
| 819 |
+ |
fpair(2) = fpair(2) + fy |
| 820 |
+ |
fpair(3) = fpair(3) + fz |
| 821 |
+ |
|
| 822 |
|
if (nmflag) then |
| 823 |
|
|
| 824 |
|
drhoidr = drha |
| 842 |
|
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
| 843 |
|
#endif |
| 844 |
|
end if |
| 839 |
– |
|
| 840 |
– |
|
| 845 |
|
|
| 846 |
< |
|
| 843 |
< |
if (do_stress) then |
| 844 |
< |
|
| 845 |
< |
#ifdef IS_MPI |
| 846 |
< |
id1 = tagRow(atom1) |
| 847 |
< |
id2 = tagColumn(atom2) |
| 848 |
< |
#else |
| 849 |
< |
id1 = atom1 |
| 850 |
< |
id2 = atom2 |
| 851 |
< |
#endif |
| 852 |
< |
|
| 853 |
< |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 854 |
< |
|
| 855 |
< |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
| 856 |
< |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
| 857 |
< |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
| 858 |
< |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
| 859 |
< |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
| 860 |
< |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
| 861 |
< |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
| 862 |
< |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
| 863 |
< |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
| 864 |
< |
|
| 865 |
< |
virial_Temp = virial_Temp + & |
| 866 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 867 |
< |
|
| 868 |
< |
endif |
| 869 |
< |
endif |
| 870 |
< |
endif |
| 871 |
< |
|
| 872 |
< |
|
| 846 |
> |
endif |
| 847 |
|
end subroutine do_eam_pair |
| 848 |
|
|
| 849 |
|
|
