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root/group/trunk/OOPSE/libmdtools/calc_eam.F90
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Comparing trunk/OOPSE/libmdtools/calc_eam.F90 (file contents):
Revision 668 by chuckv, Wed Jul 30 21:17:01 2003 UTC vs.
Revision 669 by chuckv, Thu Aug 7 00:47:33 2003 UTC

# Line 15 | Line 15 | module eam
15    logical, save :: EAM_FF_initialized = .false.
16    integer, save :: EAM_Mixing_Policy
17    real(kind = dp), save :: EAM_rcut
18 <  real(kind = dp), save :: EAM_rcut_orig
18 >  logical, save :: haveRcut = .false.
19  
20    character(len = statusMsgSize) :: errMesg
21    integer :: eam_err
# Line 51 | Line 51 | module eam
51  
52  
53    !! Arrays for derivatives used in force calculation
54 <  real( kind = dp), dimension(:), allocatable :: frho
55 <  real( kind = dp), dimension(:), allocatable :: rho
54 >  real( kind = dp),save, dimension(:), allocatable :: frho
55 >  real( kind = dp),save, dimension(:), allocatable :: rho
56  
57 <  real( kind = dp), dimension(:), allocatable :: dfrhodrho
58 <  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho
57 >  real( kind = dp),save, dimension(:), allocatable :: dfrhodrho
58 >  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho
59  
60  
61   !! Arrays for MPI storage
62   #ifdef IS_MPI
63 <  real( kind = dp), dimension(:), allocatable :: dfrhodrho_col
64 <  real( kind = dp), dimension(:), allocatable :: dfrhodrho_row
65 <  real( kind = dp), dimension(:), allocatable :: frho_row
66 <  real( kind = dp), dimension(:), allocatable :: frho_col
67 <  real( kind = dp), dimension(:), allocatable :: rho_row
68 <  real( kind = dp), dimension(:), allocatable :: rho_col
69 <  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_col
70 <  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_row
63 >  real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col
64 >  real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row
65 >  real( kind = dp),save, dimension(:), allocatable :: frho_row
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 :: d2frhodrhodrho_col
70 >  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row
71   #endif
72  
73    type, private :: EAMTypeList
# Line 117 | Line 117 | contains
117  
118      status = 0
119  
120 <    write(*,*) "Adding new eamtype: ",eam_ident
120 >
121      !! Assume that atypes has already been set and get the total number of types in atypes
122      !! Also assume that every member of atypes is a EAM model.
123    
# Line 222 | Line 222 | contains
222         enddo
223  
224  
225 <       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
226 <       !! find the smallest rcut for any eam atype
227 <       do i = 2, EAMList%currentAddition
228 <          current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut)
229 <       end do
225 > !       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
226 >       !! find the smallest rcut for any eam atype
227 > !       do i = 2, EAMList%currentAddition
228 > !          current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut)
229 > !       end do
230  
231 <       EAM_rcut = current_rcut_max
232 <       EAM_rcut_orig = current_rcut_max
231 > !       EAM_rcut = current_rcut_max
232 > !       EAM_rcut_orig = current_rcut_max
233   !       do i = 1, EAMList%currentAddition
234   !          EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i
235   !       end do
# Line 350 | Line 350 | contains
350  
351    end subroutine allocateEAM
352  
353 + !! C sets rcut to be the largest cutoff of any atype
354 + !! present in this simulation. Doesn't include all atypes
355 + !! sim knows about, just those in the simulation.
356    subroutine setCutoffEAM(rcut, status)
357      real(kind=dp) :: rcut
358      integer :: status
359 +    status = 0
360  
361 <    if (rcut < EAM_rcut) then
358 <       EAM_rcut = rcut
359 <    endif
361 >    EAM_rcut = rcut
362  
361 –
363    end subroutine setCutoffEAM
364  
365  
366  
367    subroutine clean_EAM()
368 <
368 < ! clean non-IS_MPI first
368 >   ! clean non-IS_MPI first
369      frho = 0.0_dp
370      rho  = 0.0_dp
371      dfrhodrho = 0.0_dp
# Line 484 | Line 484 | contains
484      integer :: myid_atom2
485  
486   ! check to see if we need to be cleaned at the start of a force loop
487 –    if (cleanme) call clean_EAM
488 –    cleanme = .false.
487      
488 +    if (cleanme) then
489 +       call clean_EAM
490 +       cleanme = .false.
491 +    end if
492 +      
493  
494 +    
495 +
496   #ifdef IS_MPI
497      myid_atom1 = atid_Row(atom1)
498      myid_atom2 = atid_Col(atom2)
# Line 532 | Line 537 | contains
537   #endif
538         endif
539  
540 +    
541 +
542    end subroutine calc_eam_prepair_rho
543  
544  
# Line 549 | Line 556 | contains
556      integer :: n_rho_points
557      ! reset clean forces to be true at top of calc rho.
558      cleanme = .true.
559 <
559 >  
560   !! Scatter the electron density from  pre-pair calculation back to local atoms
561   #ifdef IS_MPI
562      call scatter(rho_row,rho,plan_row,eam_err)
# Line 594 | Line 601 | contains
601         pot = pot + u
602      enddo
603  
604 +  
605  
598 –
606   #ifdef IS_MPI
607      !! communicate f(rho) and derivatives back into row and column arrays
608      call gather(frho,frho_row,plan_row, eam_err)
# Line 661 | Line 668 | contains
668   !Local Variables
669      
670  
671 <    
671 >
672      phab = 0.0E0_DP
673      dvpdr = 0.0E0_DP
674      d2vpdrdr = 0.0E0_DP
675 <    
669 <    
675 >
676      if (rij .lt. EAM_rcut) then
677   #ifdef IS_MPI
678   !!!!! FIX ME
# Line 753 | Line 759 | contains
759   #ifdef IS_MPI
760         dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) &
761              + dvpdr
762 <    
762 >
763   #else
764         dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) &
765              + dvpdr
766 <
766 >      ! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2)
767   #endif
768  
769         fx = dudr * drdx
# Line 779 | Line 785 | contains
785         f_Col(2,atom2) = f_Col(2,atom2) - fy
786         f_Col(3,atom2) = f_Col(3,atom2) - fz
787   #else
788 <       if(do_pot) pot = pot + phab
789 <      
788 >
789 >       if(do_pot) then
790 >          pot = pot + phab
791 >       end if
792 >
793         f(1,atom1) = f(1,atom1) + fx
794         f(2,atom1) = f(2,atom1) + fy
795         f(3,atom1) = f(3,atom1) + fz

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