15 |
|
logical, save :: EAM_FF_initialized = .false. |
16 |
|
integer, save :: EAM_Mixing_Policy |
17 |
|
real(kind = dp), save :: EAM_rcut |
18 |
< |
real(kind = dp), save :: EAM_rcut_orig |
18 |
> |
logical, save :: haveRcut = .false. |
19 |
|
|
20 |
|
character(len = statusMsgSize) :: errMesg |
21 |
|
integer :: eam_err |
51 |
|
|
52 |
|
|
53 |
|
!! Arrays for derivatives used in force calculation |
54 |
< |
real( kind = dp), dimension(:), allocatable :: frho |
55 |
< |
real( kind = dp), dimension(:), allocatable :: rho |
54 |
> |
real( kind = dp),save, dimension(:), allocatable :: frho |
55 |
> |
real( kind = dp),save, dimension(:), allocatable :: rho |
56 |
|
|
57 |
< |
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
58 |
< |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
57 |
> |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho |
58 |
> |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho |
59 |
|
|
60 |
|
|
61 |
|
!! Arrays for MPI storage |
62 |
|
#ifdef IS_MPI |
63 |
< |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_col |
64 |
< |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_row |
65 |
< |
real( kind = dp), dimension(:), allocatable :: frho_row |
66 |
< |
real( kind = dp), dimension(:), allocatable :: frho_col |
67 |
< |
real( kind = dp), dimension(:), allocatable :: rho_row |
68 |
< |
real( kind = dp), dimension(:), allocatable :: rho_col |
69 |
< |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_col |
70 |
< |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_row |
63 |
> |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
64 |
> |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row |
65 |
> |
real( kind = dp),save, dimension(:), allocatable :: frho_row |
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 :: d2frhodrhodrho_col |
70 |
> |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
71 |
|
#endif |
72 |
|
|
73 |
|
type, private :: EAMTypeList |
117 |
|
|
118 |
|
status = 0 |
119 |
|
|
120 |
< |
write(*,*) "Adding new eamtype: ",eam_ident |
120 |
> |
|
121 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
122 |
|
!! Also assume that every member of atypes is a EAM model. |
123 |
|
|
222 |
|
enddo |
223 |
|
|
224 |
|
|
225 |
< |
current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
226 |
< |
!! find the smallest rcut for any eam atype |
227 |
< |
do i = 2, EAMList%currentAddition |
228 |
< |
current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
229 |
< |
end do |
225 |
> |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
226 |
> |
!! find the smallest rcut for any eam atype |
227 |
> |
! do i = 2, EAMList%currentAddition |
228 |
> |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
229 |
> |
! end do |
230 |
|
|
231 |
< |
EAM_rcut = current_rcut_max |
232 |
< |
EAM_rcut_orig = current_rcut_max |
231 |
> |
! EAM_rcut = current_rcut_max |
232 |
> |
! EAM_rcut_orig = current_rcut_max |
233 |
|
! do i = 1, EAMList%currentAddition |
234 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
235 |
|
! end do |
350 |
|
|
351 |
|
end subroutine allocateEAM |
352 |
|
|
353 |
+ |
!! C sets rcut to be the largest cutoff of any atype |
354 |
+ |
!! present in this simulation. Doesn't include all atypes |
355 |
+ |
!! sim knows about, just those in the simulation. |
356 |
|
subroutine setCutoffEAM(rcut, status) |
357 |
|
real(kind=dp) :: rcut |
358 |
|
integer :: status |
359 |
+ |
status = 0 |
360 |
|
|
361 |
< |
if (rcut < EAM_rcut) then |
358 |
< |
EAM_rcut = rcut |
359 |
< |
endif |
361 |
> |
EAM_rcut = rcut |
362 |
|
|
361 |
– |
|
363 |
|
end subroutine setCutoffEAM |
364 |
|
|
365 |
|
|
366 |
|
|
367 |
|
subroutine clean_EAM() |
368 |
< |
|
368 |
< |
! clean non-IS_MPI first |
368 |
> |
! clean non-IS_MPI first |
369 |
|
frho = 0.0_dp |
370 |
|
rho = 0.0_dp |
371 |
|
dfrhodrho = 0.0_dp |
484 |
|
integer :: myid_atom2 |
485 |
|
|
486 |
|
! check to see if we need to be cleaned at the start of a force loop |
487 |
– |
if (cleanme) call clean_EAM |
488 |
– |
cleanme = .false. |
487 |
|
|
488 |
+ |
if (cleanme) then |
489 |
+ |
call clean_EAM |
490 |
+ |
cleanme = .false. |
491 |
+ |
end if |
492 |
+ |
|
493 |
|
|
494 |
+ |
|
495 |
+ |
|
496 |
|
#ifdef IS_MPI |
497 |
|
myid_atom1 = atid_Row(atom1) |
498 |
|
myid_atom2 = atid_Col(atom2) |
537 |
|
#endif |
538 |
|
endif |
539 |
|
|
540 |
+ |
|
541 |
+ |
|
542 |
|
end subroutine calc_eam_prepair_rho |
543 |
|
|
544 |
|
|
556 |
|
integer :: n_rho_points |
557 |
|
! reset clean forces to be true at top of calc rho. |
558 |
|
cleanme = .true. |
559 |
< |
|
559 |
> |
|
560 |
|
!! Scatter the electron density from pre-pair calculation back to local atoms |
561 |
|
#ifdef IS_MPI |
562 |
|
call scatter(rho_row,rho,plan_row,eam_err) |
601 |
|
pot = pot + u |
602 |
|
enddo |
603 |
|
|
604 |
+ |
|
605 |
|
|
598 |
– |
|
606 |
|
#ifdef IS_MPI |
607 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
608 |
|
call gather(frho,frho_row,plan_row, eam_err) |
668 |
|
!Local Variables |
669 |
|
|
670 |
|
|
671 |
< |
|
671 |
> |
|
672 |
|
phab = 0.0E0_DP |
673 |
|
dvpdr = 0.0E0_DP |
674 |
|
d2vpdrdr = 0.0E0_DP |
675 |
< |
|
669 |
< |
|
675 |
> |
|
676 |
|
if (rij .lt. EAM_rcut) then |
677 |
|
#ifdef IS_MPI |
678 |
|
!!!!! FIX ME |
759 |
|
#ifdef IS_MPI |
760 |
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
761 |
|
+ dvpdr |
762 |
< |
|
762 |
> |
|
763 |
|
#else |
764 |
|
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
765 |
|
+ dvpdr |
766 |
< |
|
766 |
> |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
767 |
|
#endif |
768 |
|
|
769 |
|
fx = dudr * drdx |
785 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
786 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
787 |
|
#else |
788 |
< |
if(do_pot) pot = pot + phab |
789 |
< |
|
788 |
> |
|
789 |
> |
if(do_pot) then |
790 |
> |
pot = pot + phab |
791 |
> |
end if |
792 |
> |
|
793 |
|
f(1,atom1) = f(1,atom1) + fx |
794 |
|
f(2,atom1) = f(2,atom1) + fy |
795 |
|
f(3,atom1) = f(3,atom1) + fz |