| 227 |
|
|
| 228 |
|
eamID = EAMList%atidToEAMType(atomID) |
| 229 |
|
cutValue = EAMList%EAMParams(eamID)%eam_rcut |
| 230 |
– |
|
| 230 |
|
end function getEAMCut |
| 231 |
|
|
| 232 |
|
subroutine init_EAM_FF(status) |
| 559 |
|
! we don't use the derivatives, dummy variables |
| 560 |
|
real( kind = dp) :: drho,d2rho |
| 561 |
|
integer :: eam_err |
| 562 |
+ |
|
| 563 |
+ |
integer :: atid1,atid2 ! Global atid |
| 564 |
+ |
integer :: myid_atom1 ! EAM atid |
| 565 |
+ |
integer :: myid_atom2 |
| 566 |
|
|
| 564 |
– |
integer :: myid_atom1 |
| 565 |
– |
integer :: myid_atom2 |
| 567 |
|
|
| 568 |
|
! check to see if we need to be cleaned at the start of a force loop |
| 569 |
|
|
| 571 |
|
|
| 572 |
|
|
| 573 |
|
#ifdef IS_MPI |
| 574 |
< |
myid_atom1 = atid_Row(atom1) |
| 575 |
< |
myid_atom2 = atid_Col(atom2) |
| 576 |
< |
#else |
| 577 |
< |
myid_atom1 = atid(atom1) |
| 578 |
< |
myid_atom2 = atid(atom2) |
| 574 |
> |
Atid1 = Atid_row(Atom1) |
| 575 |
> |
Atid2 = Atid_col(Atom2) |
| 576 |
> |
#else |
| 577 |
> |
Atid1 = Atid(Atom1) |
| 578 |
> |
Atid2 = Atid(Atom2) |
| 579 |
|
#endif |
| 580 |
|
|
| 581 |
+ |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
| 582 |
+ |
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
| 583 |
+ |
|
| 584 |
|
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
| 585 |
|
|
| 586 |
|
|
| 598 |
|
#else |
| 599 |
|
rho(atom2) = rho(atom2) + rho_i_at_j |
| 600 |
|
#endif |
| 601 |
< |
! write(*,*) atom1,atom2,r,rho_i_at_j |
| 601 |
> |
! write(*,*) atom1,atom2,r,rho_i_at_j |
| 602 |
|
endif |
| 603 |
|
|
| 604 |
|
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
| 636 |
|
integer :: atom |
| 637 |
|
real(kind=dp) :: U,U1,U2 |
| 638 |
|
integer :: atype1 |
| 639 |
< |
integer :: me |
| 639 |
> |
integer :: me,atid1 |
| 640 |
|
integer :: n_rho_points |
| 641 |
|
|
| 642 |
|
|
| 661 |
|
|
| 662 |
|
!! Calculate F(rho) and derivative |
| 663 |
|
do atom = 1, nlocal |
| 664 |
< |
me = atid(atom) |
| 664 |
> |
atid1 = atid(atom) |
| 665 |
> |
me = eamList%atidToEAMtype(atid1) |
| 666 |
|
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
| 667 |
|
! Check to see that the density is not greater than the larges rho we have calculated |
| 668 |
|
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
| 756 |
|
integer :: id1,id2 |
| 757 |
|
integer :: mytype_atom1 |
| 758 |
|
integer :: mytype_atom2 |
| 759 |
< |
|
| 759 |
> |
integer :: atid1,atid2 |
| 760 |
|
!Local Variables |
| 761 |
|
|
| 762 |
|
! write(*,*) "Frho: ", Frho(atom1) |
| 768 |
|
if (rij .lt. EAM_rcut) then |
| 769 |
|
|
| 770 |
|
#ifdef IS_MPI |
| 771 |
< |
mytype_atom1 = atid_row(atom1) |
| 772 |
< |
mytype_atom2 = atid_col(atom2) |
| 773 |
< |
#else |
| 774 |
< |
mytype_atom1 = atid(atom1) |
| 775 |
< |
mytype_atom2 = atid(atom2) |
| 771 |
> |
atid1 = atid_row(atom1) |
| 772 |
> |
atid2 = atid_col(atom2) |
| 773 |
> |
#else |
| 774 |
> |
atid1 = atid(atom1) |
| 775 |
> |
atid2 = atid(atom2) |
| 776 |
|
#endif |
| 777 |
+ |
|
| 778 |
+ |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
| 779 |
+ |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
| 780 |
+ |
|
| 781 |
+ |
|
| 782 |
|
! get cutoff for atom 1 |
| 783 |
|
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 784 |
|
! get type specific cutoff for atom 2 |
