| 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 |
|
|
| 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 |
| 235 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
| 236 |
|
! end do |
| 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 |
|
|
| 250 |
– |
integer :: nlocal |
| 253 |
|
#ifdef IS_MPI |
| 254 |
|
integer :: nrow |
| 255 |
|
integer :: ncol |
| 256 |
|
#endif |
| 257 |
|
integer :: alloc_stat |
| 258 |
|
|
| 257 |
– |
|
| 258 |
– |
nlocal = getNlocal() |
| 259 |
|
|
| 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 |
| 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 |
| 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 |
| 541 |
|
rho(atom1) = rho(atom1) + rho_j_at_i |
| 542 |
|
#endif |
| 543 |
|
endif |
| 544 |
+ |
|
| 545 |
+ |
|
| 546 |
|
|
| 547 |
|
|
| 548 |
+ |
|
| 549 |
+ |
|
| 550 |
|
end subroutine calc_eam_prepair_rho |
| 551 |
|
|
| 552 |
|
|
| 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) |
| 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 |
|
|
| 849 |
|
#endif |
| 850 |
|
|
| 851 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 835 |
– |
|
| 852 |
|
|
| 837 |
– |
|
| 838 |
– |
|
| 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 |
