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 |
79 |
|
end type EAMTypeList |
80 |
|
|
81 |
|
|
82 |
< |
type (eamTypeList) :: EAMList |
82 |
> |
type (eamTypeList), save :: EAMList |
83 |
|
|
84 |
|
!! standard eam stuff |
85 |
|
|
165 |
|
integer :: alloc_stat |
166 |
|
integer :: number_r, number_rho |
167 |
|
|
168 |
+ |
|
169 |
+ |
status = 0 |
170 |
|
if (EAMList%currentAddition == 0) then |
171 |
|
call handleError("init_EAM_FF","No members in EAMList") |
172 |
|
status = -1 |
173 |
|
return |
174 |
|
end if |
175 |
|
|
176 |
< |
|
174 |
< |
|
176 |
> |
|
177 |
|
do i = 1, EAMList%currentAddition |
178 |
|
|
179 |
|
! Build array of r values |
223 |
|
0.0E0_DP, 0.0E0_DP, 'N') |
224 |
|
enddo |
225 |
|
|
224 |
– |
|
226 |
|
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
227 |
|
!! find the smallest rcut for any eam atype |
228 |
|
! do i = 2, EAMList%currentAddition |
235 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
236 |
|
! end do |
237 |
|
!! Allocate arrays for force calculation |
238 |
< |
call allocateEAM(alloc_stat) |
239 |
< |
if (alloc_stat /= 0 ) then |
240 |
< |
status = -1 |
241 |
< |
return |
242 |
< |
endif |
243 |
< |
|
238 |
> |
|
239 |
> |
call allocateEAM(alloc_stat) |
240 |
> |
if (alloc_stat /= 0 ) then |
241 |
> |
write(*,*) "allocateEAM failed" |
242 |
> |
status = -1 |
243 |
> |
return |
244 |
> |
endif |
245 |
> |
|
246 |
|
end subroutine init_EAM_FF |
247 |
|
|
248 |
|
!! routine checks to see if array is allocated, deallocates array if allocated |
259 |
|
|
260 |
|
|
261 |
|
nlocal = getNlocal() |
262 |
< |
|
262 |
> |
status = 0 |
263 |
|
#ifdef IS_MPI |
264 |
|
nrow = getNrow(plan_row) |
265 |
|
ncol = getNcol(plan_col) |
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) |
851 |
|
#endif |
852 |
|
|
853 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
835 |
– |
|
854 |
|
|
837 |
– |
|
838 |
– |
|
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 |