| 250 |
|
subroutine allocateEAM(status) |
| 251 |
|
integer, intent(out) :: status |
| 252 |
|
|
| 253 |
– |
integer :: nlocal |
| 253 |
|
#ifdef IS_MPI |
| 254 |
< |
integer :: nrow |
| 255 |
< |
integer :: ncol |
| 254 |
> |
integer :: nAtomsInRow |
| 255 |
> |
integer :: nAtomsInCol |
| 256 |
|
#endif |
| 257 |
|
integer :: alloc_stat |
| 258 |
|
|
| 259 |
|
|
| 261 |
– |
nlocal = getNlocal() |
| 260 |
|
status = 0 |
| 261 |
|
#ifdef IS_MPI |
| 262 |
< |
nrow = getNrow(plan_row) |
| 263 |
< |
ncol = getNcol(plan_col) |
| 262 |
> |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 263 |
> |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 264 |
|
#endif |
| 265 |
|
|
| 266 |
|
if (allocated(frho)) deallocate(frho) |
| 301 |
|
|
| 302 |
|
|
| 303 |
|
if (allocated(frho_row)) deallocate(frho_row) |
| 304 |
< |
allocate(frho_row(nrow),stat=alloc_stat) |
| 304 |
> |
allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
| 305 |
|
if (alloc_stat /= 0) then |
| 306 |
|
status = -1 |
| 307 |
|
return |
| 308 |
|
end if |
| 309 |
|
if (allocated(rho_row)) deallocate(rho_row) |
| 310 |
< |
allocate(rho_row(nrow),stat=alloc_stat) |
| 310 |
> |
allocate(rho_row(nAtomsInRow),stat=alloc_stat) |
| 311 |
|
if (alloc_stat /= 0) then |
| 312 |
|
status = -1 |
| 313 |
|
return |
| 314 |
|
end if |
| 315 |
|
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
| 316 |
< |
allocate(dfrhodrho_row(nrow),stat=alloc_stat) |
| 316 |
> |
allocate(dfrhodrho_row(nAtomsInRow),stat=alloc_stat) |
| 317 |
|
if (alloc_stat /= 0) then |
| 318 |
|
status = -1 |
| 319 |
|
return |
| 320 |
|
end if |
| 321 |
|
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
| 322 |
< |
allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat) |
| 322 |
> |
allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat) |
| 323 |
|
if (alloc_stat /= 0) then |
| 324 |
|
status = -1 |
| 325 |
|
return |
| 329 |
|
! Now do column arrays |
| 330 |
|
|
| 331 |
|
if (allocated(frho_col)) deallocate(frho_col) |
| 332 |
< |
allocate(frho_col(ncol),stat=alloc_stat) |
| 332 |
> |
allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
| 333 |
|
if (alloc_stat /= 0) then |
| 334 |
|
status = -1 |
| 335 |
|
return |
| 336 |
|
end if |
| 337 |
|
if (allocated(rho_col)) deallocate(rho_col) |
| 338 |
< |
allocate(rho_col(ncol),stat=alloc_stat) |
| 338 |
> |
allocate(rho_col(nAtomsInCol),stat=alloc_stat) |
| 339 |
|
if (alloc_stat /= 0) then |
| 340 |
|
status = -1 |
| 341 |
|
return |
| 342 |
|
end if |
| 343 |
|
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
| 344 |
< |
allocate(dfrhodrho_col(ncol),stat=alloc_stat) |
| 344 |
> |
allocate(dfrhodrho_col(nAtomsInCol),stat=alloc_stat) |
| 345 |
|
if (alloc_stat /= 0) then |
| 346 |
|
status = -1 |
| 347 |
|
return |
| 348 |
|
end if |
| 349 |
|
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
| 350 |
< |
allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat) |
| 350 |
> |
allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat) |
| 351 |
|
if (alloc_stat /= 0) then |
| 352 |
|
status = -1 |
| 353 |
|
return |
| 567 |
|
cleanme = .true. |
| 568 |
|
!! Scatter the electron density from pre-pair calculation back to local atoms |
| 569 |
|
#ifdef IS_MPI |
| 570 |
< |
call scatter(rho_row,rho,plan_row,eam_err) |
| 570 |
> |
call scatter(rho_row,rho,plan_atom_row,eam_err) |
| 571 |
|
if (eam_err /= 0 ) then |
| 572 |
|
write(errMsg,*) " Error scattering rho_row into rho" |
| 573 |
|
call handleError(RoutineName,errMesg) |
| 574 |
|
endif |
| 575 |
< |
call scatter(rho_col,rho_tmp,plan_col,eam_err) |
| 575 |
> |
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
| 576 |
|
if (eam_err /= 0 ) then |
| 577 |
|
write(errMsg,*) " Error scattering rho_col into rho" |
| 578 |
|
call handleError(RoutineName,errMesg) |
| 617 |
|
|
| 618 |
|
#ifdef IS_MPI |
| 619 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
| 620 |
< |
call gather(frho,frho_row,plan_row, eam_err) |
| 620 |
> |
call gather(frho,frho_row,plan_atom_row, eam_err) |
| 621 |
|
if (eam_err /= 0) then |
| 622 |
|
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
| 623 |
|
endif |
| 624 |
< |
call gather(dfrhodrho,dfrhodrho_row,plan_row, eam_err) |
| 624 |
> |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, eam_err) |
| 625 |
|
if (eam_err /= 0) then |
| 626 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
| 627 |
|
endif |
| 628 |
< |
call gather(frho,frho_col,plan_col, eam_err) |
| 628 |
> |
call gather(frho,frho_col,plan_atom_col, eam_err) |
| 629 |
|
if (eam_err /= 0) then |
| 630 |
|
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
| 631 |
|
endif |
| 632 |
< |
call gather(dfrhodrho,dfrhodrho_col,plan_col, eam_err) |
| 632 |
> |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, eam_err) |
| 633 |
|
if (eam_err /= 0) then |
| 634 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 635 |
|
endif |
| 639 |
|
|
| 640 |
|
|
| 641 |
|
if (nmflag) then |
| 642 |
< |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
| 643 |
< |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
| 642 |
> |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
| 643 |
> |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
| 644 |
|
endif |
| 645 |
|
#endif |
| 646 |
|
|
| 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 |
+ |
#ifdef IS_MPI |
| 819 |
+ |
id1 = AtomRowToGlobal(atom1) |
| 820 |
+ |
id2 = AtomColToGlobal(atom2) |
| 821 |
+ |
#else |
| 822 |
+ |
id1 = atom1 |
| 823 |
+ |
id2 = atom2 |
| 824 |
+ |
#endif |
| 825 |
+ |
|
| 826 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 827 |
+ |
|
| 828 |
+ |
fpair(1) = fpair(1) + fx |
| 829 |
+ |
fpair(2) = fpair(2) + fy |
| 830 |
+ |
fpair(3) = fpair(3) + fz |
| 831 |
+ |
|
| 832 |
+ |
endif |
| 833 |
+ |
|
| 834 |
|
if (nmflag) then |
| 835 |
|
|
| 836 |
|
drhoidr = drha |
| 854 |
|
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
| 855 |
|
#endif |
| 856 |
|
end if |
| 839 |
– |
|
| 840 |
– |
|
| 857 |
|
|
| 858 |
< |
|
| 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 |
< |
|
| 858 |
> |
endif |
| 859 |
|
end subroutine do_eam_pair |
| 860 |
|
|
| 861 |
|
|
