| 49 |
|
use status |
| 50 |
|
use atype_module |
| 51 |
|
use vector_class |
| 52 |
+ |
use fForceOptions |
| 53 |
|
#ifdef IS_MPI |
| 54 |
|
use mpiSimulation |
| 55 |
|
#endif |
| 147 |
|
public :: getSCCut |
| 148 |
|
! public :: setSCDefaultCutoff |
| 149 |
|
! public :: setSCUniformCutoff |
| 150 |
< |
public :: useGeometricMixing |
| 150 |
> |
|
| 151 |
|
|
| 152 |
|
contains |
| 153 |
|
|
| 177 |
|
|
| 178 |
|
! check to see if this is the first time into |
| 179 |
|
if (.not.associated(SCList%SCTypes)) then |
| 180 |
< |
call getMatchingElementList(atypes, "is_SuttonChen", .true., nSCtypes, MatchList) |
| 180 |
> |
call getMatchingElementList(atypes, "is_SC", .true., nSCtypes, MatchList) |
| 181 |
|
SCList%nSCtypes = nSCtypes |
| 182 |
|
allocate(SCList%SCTypes(nSCTypes)) |
| 183 |
|
nAtypes = getSize(atypes) |
| 222 |
|
real(kind=dp) :: cutValue |
| 223 |
|
|
| 224 |
|
scID = SCList%atidToSCType(atomID) |
| 225 |
< |
cutValue = SCList%SCTypes(scID)%sc_rcut |
| 225 |
> |
cutValue = 2.0_dp * SCList%SCTypes(scID)%alpha |
| 226 |
|
end function getSCCut |
| 227 |
|
|
| 228 |
|
|
| 244 |
|
if (.not. allocated(MixingMap)) then |
| 245 |
|
allocate(MixingMap(nSCtypes, nSCtypes)) |
| 246 |
|
endif |
| 247 |
< |
|
| 247 |
> |
useGeometricDistanceMixing = usesGeometricDistanceMixing() |
| 248 |
|
do i = 1, nSCtypes |
| 249 |
|
|
| 250 |
|
e1 = SCList%SCtypes(i)%epsilon |
| 397 |
|
|
| 398 |
|
end subroutine setCutoffSC |
| 399 |
|
|
| 399 |
– |
subroutine useGeometricMixing() |
| 400 |
– |
useGeometricDistanceMixing = .true. |
| 401 |
– |
haveMixingMap = .false. |
| 402 |
– |
return |
| 403 |
– |
end subroutine useGeometricMixing |
| 404 |
– |
|
| 405 |
– |
|
| 406 |
– |
|
| 407 |
– |
|
| 408 |
– |
|
| 409 |
– |
|
| 410 |
– |
|
| 411 |
– |
|
| 412 |
– |
|
| 400 |
|
subroutine clean_SC() |
| 401 |
|
|
| 402 |
|
! clean non-IS_MPI first |
| 418 |
|
|
| 419 |
|
|
| 420 |
|
!! Calculates rho_r |
| 421 |
< |
subroutine calc_sc_prepair_rho(atom1,atom2,d,r,rijsq) |
| 421 |
> |
subroutine calc_sc_prepair_rho(atom1,atom2,d,r,rijsq, rcut) |
| 422 |
|
integer :: atom1,atom2 |
| 423 |
|
real(kind = dp), dimension(3) :: d |
| 424 |
|
real(kind = dp), intent(inout) :: r |
| 425 |
< |
real(kind = dp), intent(inout) :: rijsq |
| 425 |
> |
real(kind = dp), intent(inout) :: rijsq, rcut |
| 426 |
|
! value of electron density rho do to atom i at atom j |
| 427 |
|
real(kind = dp) :: rho_i_at_j |
| 428 |
|
! value of electron density rho do to atom j at atom i |
| 439 |
|
|
| 440 |
|
! check to see if we need to be cleaned at the start of a force loop |
| 441 |
|
|
| 442 |
+ |
if (.not.haveMixingMap) call createMixingMap() |
| 443 |
|
|
| 444 |
|
|
| 457 |
– |
|
| 445 |
|
#ifdef IS_MPI |
| 446 |
|
Atid1 = Atid_row(Atom1) |
| 447 |
|
Atid2 = Atid_col(Atom2) |
| 537 |
|
|
| 538 |
|
|
| 539 |
|
!! Does Sutton-Chen pairwise Force calculation. |
| 540 |
< |
subroutine do_sc_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 540 |
> |
subroutine do_sc_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
| 541 |
|
pot, f, do_pot) |
| 542 |
|
!Arguments |
| 543 |
|
integer, intent(in) :: atom1, atom2 |
| 544 |
< |
real( kind = dp ), intent(in) :: rij, r2 |
| 544 |
> |
real( kind = dp ), intent(in) :: rij, r2, rcut |
| 545 |
|
real( kind = dp ) :: pot, sw, vpair |
| 546 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 547 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
