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Comparing trunk/OOPSE/libmdtools/calc_eam.F90 (file contents):
Revision 657 by chuckv, Wed Jul 30 21:17:01 2003 UTC vs.
Revision 1192 by gezelter, Mon May 24 21:03:30 2004 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 60 | Line 60 | module eam
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 :: rho_tmp
70 >  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col
71 >  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row
72   #endif
73  
74    type, private :: EAMTypeList
# Line 78 | Line 79 | module eam
79    end type EAMTypeList
80  
81  
82 <  type (eamTypeList) :: EAMList
82 >  type (eamTypeList), save :: EAMList
83  
84    !! standard eam stuff  
85  
# Line 89 | Line 90 | module eam
90    public :: newEAMtype
91    public :: calc_eam_prepair_rho
92    public :: calc_eam_preforce_Frho
93 <  
93 >  public :: clean_EAM
94  
95   contains
96  
# Line 117 | Line 118 | contains
118  
119      status = 0
120  
121 <    write(*,*) "Adding new eamtype: ",eam_ident
121 >
122      !! Assume that atypes has already been set and get the total number of types in atypes
123      !! Also assume that every member of atypes is a EAM model.
124    
# Line 164 | Line 165 | contains
165      integer :: alloc_stat
166      integer :: number_r, number_rho
167  
168 +
169 +    status = 0
170      if (EAMList%currentAddition == 0) then
171         call handleError("init_EAM_FF","No members in EAMList")
172         status = -1
173         return
174      end if
175  
176 <
174 <
176 >
177         do i = 1, EAMList%currentAddition
178  
179   ! Build array of r values
# Line 221 | Line 223 | contains
223                 0.0E0_DP, 0.0E0_DP, 'N')
224         enddo
225  
226 <
225 <       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
226 > !       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
227         !! find the smallest rcut for any eam atype
228 <       do i = 2, EAMList%currentAddition
229 <          current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut)
230 <       end do
228 > !       do i = 2, EAMList%currentAddition
229 > !          current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut)
230 > !       end do
231  
232 <       EAM_rcut = current_rcut_max
233 <       EAM_rcut_orig = current_rcut_max
232 > !       EAM_rcut = current_rcut_max
233 > !       EAM_rcut_orig = current_rcut_max
234   !       do i = 1, EAMList%currentAddition
235   !          EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i
236   !       end do
236 –
237 –
237         !! Allocate arrays for force calculation
238 <          call allocateEAM(alloc_stat)
239 <          if (alloc_stat /= 0 ) then
240 <             status = -1
241 <             return
242 <          endif
243 <
238 >      
239 >       call allocateEAM(alloc_stat)
240 >       if (alloc_stat /= 0 ) then
241 >          write(*,*) "allocateEAM failed"
242 >          status = -1
243 >          return
244 >       endif
245 >    
246    end subroutine init_EAM_FF
247  
248   !! routine checks to see if array is allocated, deallocates array if allocated
# Line 249 | Line 250 | contains
250    subroutine allocateEAM(status)
251      integer, intent(out) :: status
252  
252 –    integer :: nlocal
253   #ifdef IS_MPI
254      integer :: nrow
255      integer :: ncol
# Line 257 | Line 257 | contains
257      integer :: alloc_stat
258  
259  
260 <    nlocal = getNlocal()
261 <
260 >    status = 0
261   #ifdef IS_MPI
262      nrow = getNrow(plan_row)
263      ncol = getNcol(plan_col)
# Line 293 | Line 292 | contains
292      
293   #ifdef IS_MPI
294  
295 +    if (allocated(rho_tmp)) deallocate(rho_tmp)
296 +    allocate(rho_tmp(nlocal),stat=alloc_stat)
297 +    if (alloc_stat /= 0) then
298 +       status = -1
299 +       return
300 +    end if
301 +
302 +
303      if (allocated(frho_row)) deallocate(frho_row)
304      allocate(frho_row(nrow),stat=alloc_stat)
305      if (alloc_stat /= 0) then
# Line 350 | Line 357 | contains
357  
358    end subroutine allocateEAM
359  
360 + !! C sets rcut to be the largest cutoff of any atype
361 + !! present in this simulation. Doesn't include all atypes
362 + !! sim knows about, just those in the simulation.
363    subroutine setCutoffEAM(rcut, status)
364      real(kind=dp) :: rcut
365      integer :: status
366 +    status = 0
367  
368 <    if (rcut < EAM_rcut) then
358 <       EAM_rcut = rcut
359 <    endif
368 >    EAM_rcut = rcut
369  
361 –
370    end subroutine setCutoffEAM
371  
372  
373  
374    subroutine clean_EAM()
375 <
376 < ! clean non-IS_MPI first
375 >  
376 >   ! clean non-IS_MPI first
377      frho = 0.0_dp
378      rho  = 0.0_dp
379      dfrhodrho = 0.0_dp
# Line 375 | Line 383 | contains
383      frho_col = 0.0_dp
384      rho_row  = 0.0_dp
385      rho_col  = 0.0_dp
386 +    rho_tmp  = 0.0_dp
387      dfrhodrho_row = 0.0_dp
388      dfrhodrho_col = 0.0_dp
389   #endif
# Line 484 | Line 493 | contains
493      integer :: myid_atom2
494  
495   ! check to see if we need to be cleaned at the start of a force loop
496 <    if (cleanme) call clean_EAM
488 <    cleanme = .false.
489 <    
496 >      
497  
498 +
499 +
500   #ifdef IS_MPI
501      myid_atom1 = atid_Row(atom1)
502      myid_atom2 = atid_Col(atom2)
# Line 497 | Line 506 | contains
506   #endif
507  
508      if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
500 –
509  
510  
511 +
512         call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, &
513              EAMList%EAMParams(myid_atom1)%eam_rvals, &
514              EAMList%EAMParams(myid_atom1)%eam_rho_r, &
# Line 513 | Line 522 | contains
522   #else
523         rho(atom2) = rho(atom2) + rho_i_at_j
524   #endif
525 + !       write(*,*) atom1,atom2,r,rho_i_at_j
526         endif
527  
528         if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
# Line 522 | Line 532 | contains
532                 EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, &
533                 r, rho_j_at_i,drho,d2rho)
534  
535 <
535 >    
536        
537        
538   #ifdef  IS_MPI
# Line 531 | Line 541 | contains
541            rho(atom1) = rho(atom1) + rho_j_at_i
542   #endif
543         endif
544 +
545 +
546 +
547 +
548 +
549  
550    end subroutine calc_eam_prepair_rho
551  
# Line 547 | Line 562 | contains
562      integer :: atype1
563      integer :: me
564      integer :: n_rho_points
550 –    ! reset clean forces to be true at top of calc rho.
551 –    cleanme = .true.
565  
566 < !! Scatter the electron density from  pre-pair calculation back to local atoms
566 >  
567 >    cleanme = .true.
568 >    !! Scatter the electron density from  pre-pair calculation back to local atoms
569   #ifdef IS_MPI
570      call scatter(rho_row,rho,plan_row,eam_err)
571      if (eam_err /= 0 ) then
572        write(errMsg,*) " Error scattering rho_row into rho"
573        call handleError(RoutineName,errMesg)
574     endif      
575 <    call scatter(rho_col,rho,plan_col,eam_err)
575 >    call scatter(rho_col,rho_tmp,plan_col,eam_err)
576      if (eam_err /= 0 ) then
577        write(errMsg,*) " Error scattering rho_col into rho"
578        call handleError(RoutineName,errMesg)
579     endif
580 +
581 +      rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal)
582   #endif
583  
584  
585 +
586   !! Calculate F(rho) and derivative
587      do atom = 1, nlocal
588         me = atid(atom)
# Line 588 | Line 606 | contains
606         end if
607  
608  
609 <       frho(i) = u
610 <       dfrhodrho(i) = u1
611 <       d2frhodrhodrho(i) = u2
609 >       frho(atom) = u
610 >       dfrhodrho(atom) = u1
611 >       d2frhodrhodrho(atom) = u2
612         pot = pot + u
613 +
614      enddo
615  
616 +  
617  
598 –
618   #ifdef IS_MPI
619      !! communicate f(rho) and derivatives back into row and column arrays
620      call gather(frho,frho_row,plan_row, eam_err)
# Line 625 | Line 644 | contains
644      endif
645   #endif
646  
647 +  
648    end subroutine calc_eam_preforce_Frho
649  
650  
651  
652  
653    !! Does EAM pairwise Force calculation.  
654 <  subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress)
654 >  subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
655 >       pot, f, do_pot)
656      !Arguments    
657      integer, intent(in) ::  atom1, atom2
658      real( kind = dp ), intent(in) :: rij, r2
659 <    real( kind = dp ) :: pot
660 <    real( kind = dp ), dimension(3,getNlocal()) :: f
659 >    real( kind = dp ) :: pot, sw, vpair
660 >    real( kind = dp ), dimension(3,nLocal) :: f
661      real( kind = dp ), intent(in), dimension(3) :: d
662 <    logical, intent(in) :: do_pot, do_stress
662 >    real( kind = dp ), intent(inout), dimension(3) :: fpair
663 >
664 >    logical, intent(in) :: do_pot
665      
666      real( kind = dp ) :: drdx,drdy,drdz
667      real( kind = dp ) :: d2
# Line 657 | Line 680 | contains
680      integer  :: mytype_atom1
681      integer  :: mytype_atom2
682  
660 –
683   !Local Variables
684      
685 +   ! write(*,*) "Frho: ", Frho(atom1)
686  
664 –    
687      phab = 0.0E0_DP
688      dvpdr = 0.0E0_DP
689      d2vpdrdr = 0.0E0_DP
690 <    
669 <    
690 >
691      if (rij .lt. EAM_rcut) then
692   #ifdef IS_MPI
693   !!!!! FIX ME
# Line 753 | Line 774 | contains
774   #ifdef IS_MPI
775         dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) &
776              + dvpdr
777 <    
777 >
778   #else
779         dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) &
780              + dvpdr
781 <
781 >      ! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2)
782   #endif
783  
784         fx = dudr * drdx
# Line 779 | Line 800 | contains
800         f_Col(2,atom2) = f_Col(2,atom2) - fy
801         f_Col(3,atom2) = f_Col(3,atom2) - fz
802   #else
803 <       if(do_pot) pot = pot + phab
804 <      
803 >
804 >       if(do_pot) then
805 >          pot = pot + phab
806 >       end if
807 >
808         f(1,atom1) = f(1,atom1) + fx
809         f(2,atom1) = f(2,atom1) + fy
810         f(3,atom1) = f(3,atom1) + fz
# Line 790 | Line 814 | contains
814         f(3,atom2) = f(3,atom2) - fz
815   #endif
816        
817 +       vpair = vpair + phab
818 +       fpair(1) = fpair(1) + fx
819 +       fpair(2) = fpair(2) + fy
820 +       fpair(3) = fpair(3) + fz
821 +
822         if (nmflag) then
823  
824            drhoidr = drha
# Line 813 | Line 842 | contains
842                 drhojdr*drhojdr*d2frhodrhodrho(atom1)
843   #endif
844         end if
816 –
817 –
845        
846 <      
820 <       if (do_stress) then
821 <          
822 < #ifdef IS_MPI
823 <          id1 = tagRow(atom1)
824 <          id2 = tagColumn(atom2)
825 < #else
826 <          id1 = atom1
827 <          id2 = atom2
828 < #endif
829 <          
830 <          if (molMembershipList(id1) .ne. molMembershipList(id2)) then
831 <            
832 <
833 <
834 <
835 <             tau_Temp(1) = tau_Temp(1) - d(1) * fx
836 <             tau_Temp(2) = tau_Temp(2) - d(1) * fy
837 <             tau_Temp(3) = tau_Temp(3) - d(1) * fz
838 <             tau_Temp(4) = tau_Temp(4) - d(2) * fx
839 <             tau_Temp(5) = tau_Temp(5) - d(2) * fy
840 <             tau_Temp(6) = tau_Temp(6) - d(2) * fz
841 <             tau_Temp(7) = tau_Temp(7) - d(3) * fx
842 <             tau_Temp(8) = tau_Temp(8) - d(3) * fy
843 <             tau_Temp(9) = tau_Temp(9) - d(3) * fz
844 <
845 <             virial_Temp = virial_Temp + &
846 <                  (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
847 <
848 <          endif
849 <       endif  
850 <    endif
851 <
852 <    
846 >    endif    
847    end subroutine do_eam_pair
848  
849  

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