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 |
89 |
|
public :: newEAMtype |
90 |
|
public :: calc_eam_prepair_rho |
91 |
|
public :: calc_eam_preforce_Frho |
92 |
< |
|
92 |
> |
public :: clean_EAM |
93 |
|
|
94 |
|
contains |
95 |
|
|
233 |
|
! do i = 1, EAMList%currentAddition |
234 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
235 |
|
! end do |
236 |
– |
|
237 |
– |
|
236 |
|
!! Allocate arrays for force calculation |
237 |
|
call allocateEAM(alloc_stat) |
238 |
|
if (alloc_stat /= 0 ) then |
363 |
|
|
364 |
|
|
365 |
|
subroutine clean_EAM() |
366 |
+ |
|
367 |
|
! clean non-IS_MPI first |
368 |
|
frho = 0.0_dp |
369 |
|
rho = 0.0_dp |
483 |
|
integer :: myid_atom2 |
484 |
|
|
485 |
|
! 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 |
486 |
|
|
487 |
|
|
494 |
– |
|
488 |
|
|
489 |
+ |
|
490 |
|
#ifdef IS_MPI |
491 |
|
myid_atom1 = atid_Row(atom1) |
492 |
|
myid_atom2 = atid_Col(atom2) |
496 |
|
#endif |
497 |
|
|
498 |
|
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
505 |
– |
|
499 |
|
|
500 |
|
|
501 |
+ |
|
502 |
|
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
503 |
|
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
504 |
|
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
512 |
|
#else |
513 |
|
rho(atom2) = rho(atom2) + rho_i_at_j |
514 |
|
#endif |
515 |
+ |
! write(*,*) atom1,atom2,r,rho_i_at_j |
516 |
|
endif |
517 |
|
|
518 |
|
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
532 |
|
#endif |
533 |
|
endif |
534 |
|
|
540 |
– |
|
535 |
|
|
536 |
|
end subroutine calc_eam_prepair_rho |
537 |
|
|
548 |
|
integer :: atype1 |
549 |
|
integer :: me |
550 |
|
integer :: n_rho_points |
551 |
< |
! reset clean forces to be true at top of calc rho. |
558 |
< |
cleanme = .true. |
551 |
> |
|
552 |
|
|
553 |
< |
!! Scatter the electron density from pre-pair calculation back to local atoms |
553 |
> |
cleanme = .true. |
554 |
> |
!! Scatter the electron density from pre-pair calculation back to local atoms |
555 |
|
#ifdef IS_MPI |
556 |
|
call scatter(rho_row,rho,plan_row,eam_err) |
557 |
|
if (eam_err /= 0 ) then |
589 |
|
end if |
590 |
|
|
591 |
|
|
592 |
< |
frho(i) = u |
593 |
< |
dfrhodrho(i) = u1 |
594 |
< |
d2frhodrhodrho(i) = u2 |
592 |
> |
frho(atom) = u |
593 |
> |
dfrhodrho(atom) = u1 |
594 |
> |
d2frhodrhodrho(atom) = u2 |
595 |
|
pot = pot + u |
596 |
+ |
|
597 |
|
enddo |
598 |
|
|
599 |
< |
|
599 |
> |
|
600 |
|
|
601 |
|
#ifdef IS_MPI |
602 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
627 |
|
endif |
628 |
|
#endif |
629 |
|
|
630 |
+ |
|
631 |
|
end subroutine calc_eam_preforce_Frho |
632 |
|
|
633 |
|
|
659 |
|
integer :: id1,id2 |
660 |
|
integer :: mytype_atom1 |
661 |
|
integer :: mytype_atom2 |
666 |
– |
|
662 |
|
|
663 |
|
!Local Variables |
664 |
|
|
665 |
+ |
! write(*,*) "Frho: ", Frho(atom1) |
666 |
|
|
671 |
– |
|
667 |
|
phab = 0.0E0_DP |
668 |
|
dvpdr = 0.0E0_DP |
669 |
|
d2vpdrdr = 0.0E0_DP |
832 |
|
#endif |
833 |
|
|
834 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
840 |
– |
|
835 |
|
|
842 |
– |
|
843 |
– |
|
836 |
|
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
837 |
|
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
838 |
|
tau_Temp(3) = tau_Temp(3) - d(1) * fz |