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 |
294 |
|
|
295 |
|
#ifdef IS_MPI |
296 |
|
|
297 |
+ |
if (allocated(rho_tmp)) deallocate(rho_tmp) |
298 |
+ |
allocate(rho_tmp(nlocal),stat=alloc_stat) |
299 |
+ |
if (alloc_stat /= 0) then |
300 |
+ |
status = -1 |
301 |
+ |
return |
302 |
+ |
end if |
303 |
+ |
|
304 |
+ |
|
305 |
|
if (allocated(frho_row)) deallocate(frho_row) |
306 |
|
allocate(frho_row(nrow),stat=alloc_stat) |
307 |
|
if (alloc_stat /= 0) then |
385 |
|
frho_col = 0.0_dp |
386 |
|
rho_row = 0.0_dp |
387 |
|
rho_col = 0.0_dp |
388 |
+ |
rho_tmp = 0.0_dp |
389 |
|
dfrhodrho_row = 0.0_dp |
390 |
|
dfrhodrho_col = 0.0_dp |
391 |
|
#endif |
534 |
|
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
535 |
|
r, rho_j_at_i,drho,d2rho) |
536 |
|
|
537 |
< |
|
537 |
> |
|
538 |
|
|
539 |
|
|
540 |
|
#ifdef IS_MPI |
545 |
|
endif |
546 |
|
|
547 |
|
|
548 |
+ |
|
549 |
+ |
|
550 |
+ |
|
551 |
+ |
|
552 |
|
end subroutine calc_eam_prepair_rho |
553 |
|
|
554 |
|
|
574 |
|
write(errMsg,*) " Error scattering rho_row into rho" |
575 |
|
call handleError(RoutineName,errMesg) |
576 |
|
endif |
577 |
< |
call scatter(rho_col,rho,plan_col,eam_err) |
577 |
> |
call scatter(rho_col,rho_tmp,plan_col,eam_err) |
578 |
|
if (eam_err /= 0 ) then |
579 |
|
write(errMsg,*) " Error scattering rho_col into rho" |
580 |
|
call handleError(RoutineName,errMesg) |
581 |
|
endif |
582 |
+ |
|
583 |
+ |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
584 |
|
#endif |
585 |
|
|
586 |
|
|
587 |
+ |
|
588 |
|
!! Calculate F(rho) and derivative |
589 |
|
do atom = 1, nlocal |
590 |
|
me = atid(atom) |