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use force_globals |
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use status |
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use atype_module |
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< |
use Vector_class |
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> |
use vector_class |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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+ |
#define __FORTRAN90 |
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+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
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INTEGER, PARAMETER :: DP = selected_real_kind(15) |
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public :: calc_eam_preforce_Frho |
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public :: clean_EAM |
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public :: destroyEAMTypes |
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public :: getEAMCut |
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contains |
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subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
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eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
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< |
eam_ident,status) |
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> |
c_ident,status) |
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real (kind = dp ) :: lattice_constant |
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integer :: eam_nrho |
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real (kind = dp ) :: eam_drho |
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real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
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real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
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real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
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< |
integer :: eam_ident |
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> |
integer :: c_ident |
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integer :: status |
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|
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integer :: nAtypes,nEAMTypes,myATID |
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end if |
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|
| 194 |
< |
EAMList%EAMParams(current)%eam_atype = eam_ident |
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> |
EAMList%EAMParams(current)%eam_atype = c_ident |
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EAMList%EAMParams(current)%eam_lattice = lattice_constant |
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EAMList%EAMParams(current)%eam_nrho = eam_nrho |
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EAMList%EAMParams(current)%eam_drho = eam_drho |
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eamList%currentAddition = 0 |
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|
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end subroutine destroyEAMtypes |
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|
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function getEAMCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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integer :: eamID |
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real(kind=dp) :: cutValue |
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|
| 230 |
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eamID = EAMList%atidToEAMType(atomID) |
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cutValue = EAMList%EAMParams(eamID)%eam_rcut |
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+ |
end function getEAMCut |
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|
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subroutine init_EAM_FF(status) |
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integer :: status |
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! we don't use the derivatives, dummy variables |
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real( kind = dp) :: drho,d2rho |
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integer :: eam_err |
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+ |
|
| 565 |
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integer :: atid1,atid2 ! Global atid |
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integer :: myid_atom1 ! EAM atid |
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integer :: myid_atom2 |
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|
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– |
integer :: myid_atom1 |
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– |
integer :: myid_atom2 |
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! check to see if we need to be cleaned at the start of a force loop |
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| 575 |
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#ifdef IS_MPI |
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< |
myid_atom1 = atid_Row(atom1) |
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< |
myid_atom2 = atid_Col(atom2) |
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> |
Atid1 = Atid_row(Atom1) |
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> |
Atid2 = Atid_col(Atom2) |
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#else |
| 579 |
< |
myid_atom1 = atid(atom1) |
| 580 |
< |
myid_atom2 = atid(atom2) |
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> |
Atid1 = Atid(Atom1) |
| 580 |
> |
Atid2 = Atid(Atom2) |
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#endif |
| 582 |
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|
| 583 |
+ |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
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+ |
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
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+ |
|
| 586 |
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if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
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| 588 |
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#else |
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rho(atom2) = rho(atom2) + rho_i_at_j |
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#endif |
| 603 |
< |
! write(*,*) atom1,atom2,r,rho_i_at_j |
| 603 |
> |
! write(*,*) atom1,atom2,r,rho_i_at_j |
| 604 |
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endif |
| 605 |
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| 606 |
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if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
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integer :: atom |
| 639 |
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real(kind=dp) :: U,U1,U2 |
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integer :: atype1 |
| 641 |
< |
integer :: me |
| 641 |
> |
integer :: me,atid1 |
| 642 |
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integer :: n_rho_points |
| 643 |
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| 644 |
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| 663 |
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| 664 |
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!! Calculate F(rho) and derivative |
| 665 |
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do atom = 1, nlocal |
| 666 |
< |
me = atid(atom) |
| 666 |
> |
atid1 = atid(atom) |
| 667 |
> |
me = eamList%atidToEAMtype(atid1) |
| 668 |
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n_rho_points = EAMList%EAMParams(me)%eam_nrho |
| 669 |
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! Check to see that the density is not greater than the larges rho we have calculated |
| 670 |
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if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
| 758 |
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integer :: id1,id2 |
| 759 |
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integer :: mytype_atom1 |
| 760 |
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integer :: mytype_atom2 |
| 761 |
< |
|
| 761 |
> |
integer :: atid1,atid2 |
| 762 |
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!Local Variables |
| 763 |
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|
| 764 |
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! write(*,*) "Frho: ", Frho(atom1) |
| 770 |
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if (rij .lt. EAM_rcut) then |
| 771 |
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|
| 772 |
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#ifdef IS_MPI |
| 773 |
< |
mytype_atom1 = atid_row(atom1) |
| 774 |
< |
mytype_atom2 = atid_col(atom2) |
| 773 |
> |
atid1 = atid_row(atom1) |
| 774 |
> |
atid2 = atid_col(atom2) |
| 775 |
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#else |
| 776 |
< |
mytype_atom1 = atid(atom1) |
| 777 |
< |
mytype_atom2 = atid(atom2) |
| 776 |
> |
atid1 = atid(atom1) |
| 777 |
> |
atid2 = atid(atom2) |
| 778 |
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#endif |
| 779 |
+ |
|
| 780 |
+ |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
| 781 |
+ |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
| 782 |
+ |
|
| 783 |
+ |
|
| 784 |
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! get cutoff for atom 1 |
| 785 |
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rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 786 |
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! get type specific cutoff for atom 2 |
| 864 |
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|
| 865 |
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#ifdef IS_MPI |
| 866 |
|
if (do_pot) then |
| 867 |
< |
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
| 868 |
< |
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
| 867 |
> |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
| 868 |
> |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
| 869 |
|
end if |
| 870 |
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|
| 871 |
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f_Row(1,atom1) = f_Row(1,atom1) + fx |
