| 66 |
|
logical, save :: haveRcut = .false. |
| 67 |
|
logical, save :: haveMixingMap = .false. |
| 68 |
|
logical, save :: useGeometricDistanceMixing = .false. |
| 69 |
+ |
logical, save :: cleanArrays = .true. |
| 70 |
+ |
logical, save :: arraysAllocated = .false. |
| 71 |
|
|
| 72 |
|
|
| 71 |
– |
|
| 72 |
– |
|
| 73 |
|
character(len = statusMsgSize) :: errMesg |
| 74 |
|
integer :: sc_err |
| 75 |
|
|
| 76 |
|
character(len = 200) :: errMsg |
| 77 |
|
character(len=*), parameter :: RoutineName = "Sutton-Chen MODULE" |
| 78 |
|
!! Logical that determines if eam arrays should be zeroed |
| 79 |
– |
logical :: cleanme = .true. |
| 79 |
|
logical :: nmflag = .false. |
| 80 |
|
|
| 81 |
|
|
| 290 |
|
|
| 291 |
|
!! routine checks to see if array is allocated, deallocates array if allocated |
| 292 |
|
!! and then creates the array to the required size |
| 293 |
< |
subroutine allocateSC(status) |
| 294 |
< |
integer, intent(out) :: status |
| 293 |
> |
subroutine allocateSC() |
| 294 |
> |
integer :: status |
| 295 |
|
|
| 296 |
|
#ifdef IS_MPI |
| 297 |
|
integer :: nAtomsInRow |
| 299 |
|
#endif |
| 300 |
|
integer :: alloc_stat |
| 301 |
|
|
| 302 |
< |
|
| 302 |
> |
|
| 303 |
|
status = 0 |
| 304 |
|
#ifdef IS_MPI |
| 305 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 312 |
|
allocate(frho(nlocal),stat=alloc_stat) |
| 313 |
|
if (alloc_stat /= 0) then |
| 314 |
|
status = -1 |
| 316 |
– |
return |
| 315 |
|
end if |
| 316 |
|
|
| 317 |
|
if (allocated(rho)) deallocate(rho) |
| 318 |
|
allocate(rho(nlocal),stat=alloc_stat) |
| 319 |
|
if (alloc_stat /= 0) then |
| 320 |
|
status = -1 |
| 323 |
– |
return |
| 321 |
|
end if |
| 322 |
|
|
| 323 |
|
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
| 324 |
|
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
| 325 |
|
if (alloc_stat /= 0) then |
| 326 |
|
status = -1 |
| 330 |
– |
return |
| 327 |
|
end if |
| 328 |
|
|
| 329 |
|
#ifdef IS_MPI |
| 332 |
|
allocate(rho_tmp(nlocal),stat=alloc_stat) |
| 333 |
|
if (alloc_stat /= 0) then |
| 334 |
|
status = -1 |
| 339 |
– |
return |
| 335 |
|
end if |
| 336 |
|
|
| 337 |
|
|
| 339 |
|
allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
| 340 |
|
if (alloc_stat /= 0) then |
| 341 |
|
status = -1 |
| 347 |
– |
return |
| 342 |
|
end if |
| 343 |
|
if (allocated(rho_row)) deallocate(rho_row) |
| 344 |
|
allocate(rho_row(nAtomsInRow),stat=alloc_stat) |
| 345 |
|
if (alloc_stat /= 0) then |
| 346 |
|
status = -1 |
| 353 |
– |
return |
| 347 |
|
end if |
| 348 |
|
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
| 349 |
|
allocate(dfrhodrho_row(nAtomsInRow),stat=alloc_stat) |
| 350 |
|
if (alloc_stat /= 0) then |
| 351 |
|
status = -1 |
| 359 |
– |
return |
| 352 |
|
end if |
| 353 |
|
|
| 354 |
|
|
| 358 |
|
allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
| 359 |
|
if (alloc_stat /= 0) then |
| 360 |
|
status = -1 |
| 369 |
– |
return |
| 361 |
|
end if |
| 362 |
|
if (allocated(rho_col)) deallocate(rho_col) |
| 363 |
|
allocate(rho_col(nAtomsInCol),stat=alloc_stat) |
| 364 |
|
if (alloc_stat /= 0) then |
| 365 |
|
status = -1 |
| 375 |
– |
return |
| 366 |
|
end if |
| 367 |
|
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
| 368 |
|
allocate(dfrhodrho_col(nAtomsInCol),stat=alloc_stat) |
| 369 |
|
if (alloc_stat /= 0) then |
| 370 |
|
status = -1 |
| 381 |
– |
return |
| 371 |
|
end if |
| 372 |
|
|
| 373 |
|
#endif |
| 374 |
< |
|
| 374 |
> |
if (status == -1) then |
| 375 |
> |
call handleError("SuttonChen:allocateSC","Error in allocating SC arrays") |
| 376 |
> |
end if |
| 377 |
> |
arraysAllocated = .true. |
| 378 |
|
end subroutine allocateSC |
| 379 |
|
|
| 380 |
|
!! C sets rcut to be the largest cutoff of any atype |
| 389 |
|
|
| 390 |
|
end subroutine setCutoffSC |
| 391 |
|
|
| 392 |
+ |
!! This array allocates module arrays if needed and builds mixing map. |
| 393 |
|
subroutine clean_SC() |
| 394 |
< |
|
| 394 |
> |
if (.not.arraysAllocated) call allocateSC() |
| 395 |
> |
if (.not.haveMixingMap) call createMixingMap() |
| 396 |
|
! clean non-IS_MPI first |
| 397 |
|
frho = 0.0_dp |
| 398 |
|
rho = 0.0_dp |
| 433 |
|
|
| 434 |
|
! check to see if we need to be cleaned at the start of a force loop |
| 435 |
|
|
| 436 |
< |
if (.not.haveMixingMap) call createMixingMap() |
| 436 |
> |
if (cleanArrays) call clean_SC() |
| 437 |
> |
cleanArrays = .false. |
| 438 |
|
|
| 444 |
– |
|
| 439 |
|
#ifdef IS_MPI |
| 440 |
|
Atid1 = Atid_row(Atom1) |
| 441 |
|
Atid2 = Atid_col(Atom2) |
| 476 |
|
integer :: myid |
| 477 |
|
|
| 478 |
|
|
| 485 |
– |
cleanme = .true. |
| 479 |
|
!! Scatter the electron density from pre-pair calculation back to local atoms |
| 480 |
|
#ifdef IS_MPI |
| 481 |
|
call scatter(rho_row,rho,plan_atom_row,sc_err) |
| 559 |
|
!Local Variables |
| 560 |
|
|
| 561 |
|
! write(*,*) "Frho: ", Frho(atom1) |
| 562 |
+ |
|
| 563 |
+ |
cleanArrays = .true. |
| 564 |
|
|
| 570 |
– |
|
| 565 |
|
dvpdr = 0.0E0_DP |
| 566 |
|
|
| 567 |
|
|
