| 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 |
