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 |
250 |
|
subroutine allocateEAM(status) |
251 |
|
integer, intent(out) :: status |
252 |
|
|
250 |
– |
integer :: nlocal |
253 |
|
#ifdef IS_MPI |
254 |
|
integer :: nrow |
255 |
|
integer :: ncol |
257 |
|
integer :: alloc_stat |
258 |
|
|
259 |
|
|
260 |
< |
nlocal = getNlocal() |
259 |
< |
|
260 |
> |
status = 0 |
261 |
|
#ifdef IS_MPI |
262 |
|
nrow = getNrow(plan_row) |
263 |
|
ncol = getNcol(plan_col) |
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 |
531 |
|
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
532 |
|
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
533 |
|
r, rho_j_at_i,drho,d2rho) |
524 |
– |
|
534 |
|
|
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) |
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, pot, f, & |
655 |
> |
do_pot, do_stress) |
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 |
663 |
|
|
789 |
|
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
790 |
|
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
791 |
|
end if |
792 |
+ |
vpair = vpair + phab |
793 |
|
|
794 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
795 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
803 |
|
if(do_pot) then |
804 |
|
pot = pot + phab |
805 |
|
end if |
806 |
+ |
vpair = vpair + phab |
807 |
|
|
808 |
|
f(1,atom1) = f(1,atom1) + fx |
809 |
|
f(2,atom1) = f(2,atom1) + fy |
852 |
|
#endif |
853 |
|
|
854 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
835 |
– |
|
855 |
|
|
837 |
– |
|
838 |
– |
|
856 |
|
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
857 |
|
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
858 |
|
tau_Temp(3) = tau_Temp(3) - d(1) * fz |