66 |
|
real( kind = dp),save, dimension(:), allocatable :: frho_col |
67 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_row |
68 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_col |
69 |
+ |
real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
70 |
|
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col |
71 |
|
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
72 |
|
#endif |
223 |
|
0.0E0_DP, 0.0E0_DP, 'N') |
224 |
|
enddo |
225 |
|
|
225 |
– |
|
226 |
|
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
227 |
|
!! find the smallest rcut for any eam atype |
228 |
|
! do i = 2, EAMList%currentAddition |
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) |
292 |
|
|
293 |
|
#ifdef IS_MPI |
294 |
|
|
295 |
+ |
if (allocated(rho_tmp)) deallocate(rho_tmp) |
296 |
+ |
allocate(rho_tmp(nlocal),stat=alloc_stat) |
297 |
+ |
if (alloc_stat /= 0) then |
298 |
+ |
status = -1 |
299 |
+ |
return |
300 |
+ |
end if |
301 |
+ |
|
302 |
+ |
|
303 |
|
if (allocated(frho_row)) deallocate(frho_row) |
304 |
|
allocate(frho_row(nrow),stat=alloc_stat) |
305 |
|
if (alloc_stat /= 0) then |
383 |
|
frho_col = 0.0_dp |
384 |
|
rho_row = 0.0_dp |
385 |
|
rho_col = 0.0_dp |
386 |
+ |
rho_tmp = 0.0_dp |
387 |
|
dfrhodrho_row = 0.0_dp |
388 |
|
dfrhodrho_col = 0.0_dp |
389 |
|
#endif |
532 |
|
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
533 |
|
r, rho_j_at_i,drho,d2rho) |
534 |
|
|
535 |
< |
|
535 |
> |
|
536 |
|
|
537 |
|
|
538 |
|
#ifdef IS_MPI |
543 |
|
endif |
544 |
|
|
545 |
|
|
546 |
+ |
|
547 |
+ |
|
548 |
+ |
|
549 |
+ |
|
550 |
|
end subroutine calc_eam_prepair_rho |
551 |
|
|
552 |
|
|
572 |
|
write(errMsg,*) " Error scattering rho_row into rho" |
573 |
|
call handleError(RoutineName,errMesg) |
574 |
|
endif |
575 |
< |
call scatter(rho_col,rho,plan_col,eam_err) |
575 |
> |
call scatter(rho_col,rho_tmp,plan_col,eam_err) |
576 |
|
if (eam_err /= 0 ) then |
577 |
|
write(errMsg,*) " Error scattering rho_col into rho" |
578 |
|
call handleError(RoutineName,errMesg) |
579 |
|
endif |
580 |
+ |
|
581 |
+ |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
582 |
|
#endif |
583 |
|
|
584 |
|
|
585 |
+ |
|
586 |
|
!! Calculate F(rho) and derivative |
587 |
|
do atom = 1, nlocal |
588 |
|
me = atid(atom) |
656 |
|
integer, intent(in) :: atom1, atom2 |
657 |
|
real( kind = dp ), intent(in) :: rij, r2 |
658 |
|
real( kind = dp ) :: pot |
659 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
659 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
660 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
661 |
|
logical, intent(in) :: do_pot, do_stress |
662 |
|
|