51 |
|
|
52 |
|
|
53 |
|
!! Arrays for derivatives used in force calculation |
54 |
< |
real( kind = dp),save, dimension(:), allocatable :: frho |
55 |
< |
real( kind = dp),save, dimension(:), allocatable :: rho |
54 |
> |
real( kind = dp), dimension(:), allocatable :: frho |
55 |
> |
real( kind = dp), dimension(:), allocatable :: rho |
56 |
|
|
57 |
< |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho |
58 |
< |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho |
57 |
> |
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
58 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
59 |
|
|
60 |
|
|
61 |
|
!! Arrays for MPI storage |
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 |
|
|
90 |
|
public :: newEAMtype |
91 |
|
public :: calc_eam_prepair_rho |
92 |
|
public :: calc_eam_preforce_Frho |
93 |
< |
|
93 |
> |
public :: clean_EAM |
94 |
|
|
95 |
|
contains |
96 |
|
|
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 |
234 |
|
! do i = 1, EAMList%currentAddition |
235 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
236 |
|
! end do |
236 |
– |
|
237 |
– |
|
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 |
|
|
252 |
– |
integer :: nlocal |
253 |
|
#ifdef IS_MPI |
254 |
|
integer :: nrow |
255 |
|
integer :: ncol |
257 |
|
integer :: alloc_stat |
258 |
|
|
259 |
|
|
260 |
< |
nlocal = getNlocal() |
261 |
< |
|
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 |
372 |
|
|
373 |
|
|
374 |
|
subroutine clean_EAM() |
375 |
+ |
|
376 |
|
! clean non-IS_MPI first |
377 |
|
frho = 0.0_dp |
378 |
|
rho = 0.0_dp |
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 |
493 |
|
integer :: myid_atom2 |
494 |
|
|
495 |
|
! check to see if we need to be cleaned at the start of a force loop |
487 |
– |
|
488 |
– |
if (cleanme) then |
489 |
– |
call clean_EAM |
490 |
– |
cleanme = .false. |
491 |
– |
end if |
496 |
|
|
497 |
|
|
494 |
– |
|
498 |
|
|
499 |
+ |
|
500 |
|
#ifdef IS_MPI |
501 |
|
myid_atom1 = atid_Row(atom1) |
502 |
|
myid_atom2 = atid_Col(atom2) |
506 |
|
#endif |
507 |
|
|
508 |
|
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
505 |
– |
|
509 |
|
|
510 |
|
|
511 |
+ |
|
512 |
|
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
513 |
|
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
514 |
|
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
522 |
|
#else |
523 |
|
rho(atom2) = rho(atom2) + rho_i_at_j |
524 |
|
#endif |
525 |
+ |
! write(*,*) atom1,atom2,r,rho_i_at_j |
526 |
|
endif |
527 |
|
|
528 |
|
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
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 |
542 |
|
#endif |
543 |
|
endif |
544 |
|
|
540 |
– |
|
545 |
|
|
546 |
+ |
|
547 |
+ |
|
548 |
+ |
|
549 |
+ |
|
550 |
|
end subroutine calc_eam_prepair_rho |
551 |
|
|
552 |
|
|
562 |
|
integer :: atype1 |
563 |
|
integer :: me |
564 |
|
integer :: n_rho_points |
565 |
< |
! reset clean forces to be true at top of calc rho. |
558 |
< |
cleanme = .true. |
565 |
> |
|
566 |
|
|
567 |
< |
!! Scatter the electron density from pre-pair calculation back to local atoms |
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) |
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,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) |
606 |
|
end if |
607 |
|
|
608 |
|
|
609 |
< |
frho(i) = u |
610 |
< |
dfrhodrho(i) = u1 |
611 |
< |
d2frhodrhodrho(i) = u2 |
609 |
> |
frho(atom) = u |
610 |
> |
dfrhodrho(atom) = u1 |
611 |
> |
d2frhodrhodrho(atom) = u2 |
612 |
|
pot = pot + u |
613 |
+ |
|
614 |
|
enddo |
615 |
|
|
616 |
< |
|
616 |
> |
|
617 |
|
|
618 |
|
#ifdef IS_MPI |
619 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
644 |
|
endif |
645 |
|
#endif |
646 |
|
|
647 |
+ |
|
648 |
|
end subroutine calc_eam_preforce_Frho |
649 |
|
|
650 |
|
|
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 |
|
|
676 |
|
integer :: id1,id2 |
677 |
|
integer :: mytype_atom1 |
678 |
|
integer :: mytype_atom2 |
666 |
– |
|
679 |
|
|
680 |
|
!Local Variables |
681 |
|
|
682 |
+ |
! write(*,*) "Frho: ", Frho(atom1) |
683 |
|
|
671 |
– |
|
684 |
|
phab = 0.0E0_DP |
685 |
|
dvpdr = 0.0E0_DP |
686 |
|
d2vpdrdr = 0.0E0_DP |
849 |
|
#endif |
850 |
|
|
851 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
840 |
– |
|
852 |
|
|
842 |
– |
|
843 |
– |
|
853 |
|
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
854 |
|
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
855 |
|
tau_Temp(3) = tau_Temp(3) - d(1) * fz |