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 |
78 |
|
end type EAMTypeList |
79 |
|
|
80 |
|
|
81 |
< |
type (eamTypeList) :: EAMList |
81 |
> |
type (eamTypeList), save :: EAMList |
82 |
|
|
83 |
|
!! standard eam stuff |
84 |
|
|
89 |
|
public :: newEAMtype |
90 |
|
public :: calc_eam_prepair_rho |
91 |
|
public :: calc_eam_preforce_Frho |
92 |
< |
|
92 |
> |
public :: clean_EAM |
93 |
|
|
94 |
|
contains |
95 |
|
|
164 |
|
integer :: alloc_stat |
165 |
|
integer :: number_r, number_rho |
166 |
|
|
167 |
+ |
|
168 |
+ |
status = 0 |
169 |
|
if (EAMList%currentAddition == 0) then |
170 |
|
call handleError("init_EAM_FF","No members in EAMList") |
171 |
|
status = -1 |
172 |
|
return |
173 |
|
end if |
174 |
|
|
175 |
< |
|
174 |
< |
|
175 |
> |
|
176 |
|
do i = 1, EAMList%currentAddition |
177 |
|
|
178 |
|
! Build array of r values |
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 |
259 |
|
|
260 |
|
|
261 |
|
nlocal = getNlocal() |
262 |
< |
|
262 |
> |
status = 0 |
263 |
|
#ifdef IS_MPI |
264 |
|
nrow = getNrow(plan_row) |
265 |
|
ncol = getNcol(plan_col) |
366 |
|
|
367 |
|
|
368 |
|
subroutine clean_EAM() |
369 |
+ |
|
370 |
|
! clean non-IS_MPI first |
371 |
|
frho = 0.0_dp |
372 |
|
rho = 0.0_dp |
486 |
|
integer :: myid_atom2 |
487 |
|
|
488 |
|
! 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 |
489 |
|
|
490 |
|
|
494 |
– |
|
491 |
|
|
492 |
+ |
|
493 |
|
#ifdef IS_MPI |
494 |
|
myid_atom1 = atid_Row(atom1) |
495 |
|
myid_atom2 = atid_Col(atom2) |
499 |
|
#endif |
500 |
|
|
501 |
|
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
505 |
– |
|
502 |
|
|
503 |
|
|
504 |
+ |
|
505 |
|
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
506 |
|
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
507 |
|
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
515 |
|
#else |
516 |
|
rho(atom2) = rho(atom2) + rho_i_at_j |
517 |
|
#endif |
518 |
+ |
! write(*,*) atom1,atom2,r,rho_i_at_j |
519 |
|
endif |
520 |
|
|
521 |
|
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
535 |
|
#endif |
536 |
|
endif |
537 |
|
|
540 |
– |
|
538 |
|
|
539 |
|
end subroutine calc_eam_prepair_rho |
540 |
|
|
551 |
|
integer :: atype1 |
552 |
|
integer :: me |
553 |
|
integer :: n_rho_points |
554 |
< |
! reset clean forces to be true at top of calc rho. |
558 |
< |
cleanme = .true. |
554 |
> |
|
555 |
|
|
556 |
< |
!! Scatter the electron density from pre-pair calculation back to local atoms |
556 |
> |
cleanme = .true. |
557 |
> |
!! Scatter the electron density from pre-pair calculation back to local atoms |
558 |
|
#ifdef IS_MPI |
559 |
|
call scatter(rho_row,rho,plan_row,eam_err) |
560 |
|
if (eam_err /= 0 ) then |
592 |
|
end if |
593 |
|
|
594 |
|
|
595 |
< |
frho(i) = u |
596 |
< |
dfrhodrho(i) = u1 |
597 |
< |
d2frhodrhodrho(i) = u2 |
595 |
> |
frho(atom) = u |
596 |
> |
dfrhodrho(atom) = u1 |
597 |
> |
d2frhodrhodrho(atom) = u2 |
598 |
|
pot = pot + u |
599 |
+ |
|
600 |
|
enddo |
601 |
|
|
602 |
< |
|
602 |
> |
|
603 |
|
|
604 |
|
#ifdef IS_MPI |
605 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
630 |
|
endif |
631 |
|
#endif |
632 |
|
|
633 |
+ |
|
634 |
|
end subroutine calc_eam_preforce_Frho |
635 |
|
|
636 |
|
|
663 |
|
integer :: mytype_atom1 |
664 |
|
integer :: mytype_atom2 |
665 |
|
|
667 |
– |
|
666 |
|
!Local Variables |
667 |
|
|
668 |
+ |
! write(*,*) "Frho: ", Frho(atom1) |
669 |
|
|
671 |
– |
|
670 |
|
phab = 0.0E0_DP |
671 |
|
dvpdr = 0.0E0_DP |
672 |
|
d2vpdrdr = 0.0E0_DP |
835 |
|
#endif |
836 |
|
|
837 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
840 |
– |
|
838 |
|
|
842 |
– |
|
843 |
– |
|
839 |
|
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
840 |
|
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
841 |
|
tau_Temp(3) = tau_Temp(3) - d(1) * fz |