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Comparing trunk/OOPSE/libmdtools/calc_eam.F90 (file contents):
Revision 631 by chuckv, Thu Jul 17 19:25:51 2003 UTC vs.
Revision 657 by chuckv, Wed Jul 30 21:17:01 2003 UTC

# Line 4 | Line 4 | module eam
4    use force_globals
5    use status
6    use atype_module
7 < #ifdef MPI
7 >  use Vector_class
8 > #ifdef IS_MPI
9    use mpiSimulation
10   #endif
11    implicit none
# Line 14 | 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
19  
20 +  character(len = statusMsgSize) :: errMesg
21 +  integer :: eam_err
22 +
23    character(len = 200) :: errMsg
24    character(len=*), parameter :: RoutineName =  "EAM MODULE"
25 + !! Logical that determines if eam arrays should be zeroed
26    logical :: cleanme = .true.
27 +  logical :: nmflag  = .false.
28  
22 –
29  
30    type, private :: EAMtype
31       integer           :: eam_atype      
# Line 49 | Line 55 | module eam
55    real( kind = dp), dimension(:), allocatable :: rho
56  
57    real( kind = dp), dimension(:), allocatable :: dfrhodrho
58 < !  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho
58 >  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho
59  
60  
61   !! Arrays for MPI storage
62 < #ifdef MPI
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 <
69 >  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_col
70 >  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_row
71   #endif
72  
73    type, private :: EAMTypeList
# Line 77 | Line 84 | module eam
84  
85  
86    public :: init_EAM_FF
87 < !  public :: EAM_new_rcut
88 < !  public :: do_EAM_pair
87 >  public :: setCutoffEAM
88 >  public :: do_eam_pair
89    public :: newEAMtype
90 <
90 >  public :: calc_eam_prepair_rho
91 >  public :: calc_eam_preforce_Frho
92    
93  
94   contains
# Line 106 | Line 114 | contains
114      integer                                :: alloc_stat
115      integer                                :: current
116      integer,pointer                        :: Matchlist(:) => null()
117 +
118      status = 0
119  
120 +    write(*,*) "Adding new eamtype: ",eam_ident
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 123 | Line 133 | contains
133      current = EAMList%currentAddition
134      
135  
136 <    !call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat)
136 >    call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat)
137      if (alloc_stat /= 0) then
138         status = -1
139         return
140      end if
141  
132 –
142      ! this is a possible bug, we assume a correspondence between the vector atypes and
143      ! EAMAtypes
144        
# Line 138 | Line 147 | contains
147      EAMList%EAMParams(current)%eam_nrho     = eam_nrho
148      EAMList%EAMParams(current)%eam_drho     = eam_drho
149      EAMList%EAMParams(current)%eam_nr       = eam_nr
150 +    EAMList%EAMParams(current)%eam_dr       = eam_dr
151      EAMList%EAMParams(current)%eam_rcut     = rcut
152      EAMList%EAMParams(current)%eam_Z_r      = eam_Z_r
153      EAMList%EAMParams(current)%eam_rho_r    = eam_rho_r
# Line 154 | Line 164 | contains
164      integer :: alloc_stat
165      integer :: number_r, number_rho
166  
167 +    if (EAMList%currentAddition == 0) then
168 +       call handleError("init_EAM_FF","No members in EAMList")
169 +       status = -1
170 +       return
171 +    end if
172 +
173 +
174 +
175         do i = 1, EAMList%currentAddition
158 –  
159 –          EAMList%EAMParams(i)%eam_rvals(1:EAMList%EAMParams(i)%eam_nr) = &
160 –               real(EAMList%EAMParams(i)%eam_nr,kind=dp)* &
161 –               EAMList%EAMParams(i)%eam_dr
176  
177 <          EAMList%EAMParams(i)%eam_rhovals(1:EAMList%EAMParams(i)%eam_nrho) = &
164 <               real(EAMList%EAMParams(i)%eam_nrho,kind=dp)* &
165 <               EAMList%EAMParams(i)%eam_drho
177 > ! Build array of r values
178  
179 +          do j = 1,EAMList%EAMParams(i)%eam_nr
180 +             EAMList%EAMParams(i)%eam_rvals(j) = &
181 +                  real(j-1,kind=dp)* &
182 +                  EAMList%EAMParams(i)%eam_dr
183 +              end do
184 + ! Build array of rho values
185 +          do j = 1,EAMList%EAMParams(i)%eam_nrho
186 +             EAMList%EAMParams(i)%eam_rhovals(j) = &
187 +                  real(j-1,kind=dp)* &
188 +                  EAMList%EAMParams(i)%eam_drho
189 +          end do
190            ! convert from eV to kcal / mol:
191            EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP
192  
193            ! precompute the pair potential and get it into kcal / mol:
194 <          EAMList%EAMParams(i)%eam_phi_r = 0.0E0_DP
194 >          EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP
195            do j = 2, EAMList%EAMParams(i)%eam_nr
196               EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j)
197               EAMList%EAMParams(i)%eam_phi_r(j) =  EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP
198            enddo
199         end do
200 +      
201  
202         do i = 1,  EAMList%currentAddition
203            number_r   = EAMList%EAMParams(i)%eam_nr
# Line 196 | Line 220 | contains
220                 EAMList%EAMParams(i)%eam_phi_r_pp, &
221                 0.0E0_DP, 0.0E0_DP, 'N')
222         enddo
223 <      
223 >
224 >
225         current_rcut_max = EAMList%EAMParams(1)%eam_rcut
226 <       !! find the smallest 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
230  
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 224 | Line 250 | contains
250      integer, intent(out) :: status
251  
252      integer :: nlocal
253 < #ifdef MPI
253 > #ifdef IS_MPI
254      integer :: nrow
255      integer :: ncol
256   #endif
# Line 233 | Line 259 | contains
259  
260      nlocal = getNlocal()
261  
262 < #ifdef MPI
262 > #ifdef IS_MPI
263      nrow = getNrow(plan_row)
264      ncol = getNcol(plan_col)
265   #endif
# Line 250 | Line 276 | contains
276         status = -1
277         return
278      end if
279 +
280      if (allocated(dfrhodrho)) deallocate(dfrhodrho)
281      allocate(dfrhodrho(nlocal),stat=alloc_stat)
282      if (alloc_stat /= 0) then
283         status = -1
284         return
285      end if
286 +
287 +    if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho)
288 +    allocate(d2frhodrhodrho(nlocal),stat=alloc_stat)
289 +    if (alloc_stat /= 0) then
290 +       status = -1
291 +       return
292 +    end if
293      
294 < #ifdef MPI
294 > #ifdef IS_MPI
295  
296      if (allocated(frho_row)) deallocate(frho_row)
297      allocate(frho_row(nrow),stat=alloc_stat)
# Line 277 | Line 311 | contains
311         status = -1
312         return
313      end if
314 +    if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row)
315 +    allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat)
316 +    if (alloc_stat /= 0) then
317 +       status = -1
318 +       return
319 +    end if
320  
321 +
322   ! Now do column arrays
323  
324      if (allocated(frho_col)) deallocate(frho_col)
# Line 298 | Line 339 | contains
339         status = -1
340         return
341      end if
342 <
342 >    if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col)
343 >    allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat)
344 >    if (alloc_stat /= 0) then
345 >       status = -1
346 >       return
347 >    end if
348 >  
349   #endif
350  
351    end subroutine allocateEAM
352  
353 +  subroutine setCutoffEAM(rcut, status)
354 +    real(kind=dp) :: rcut
355 +    integer :: status
356  
357 +    if (rcut < EAM_rcut) then
358 +       EAM_rcut = rcut
359 +    endif
360 +
361 +
362 +  end subroutine setCutoffEAM
363 +
364 +
365 +
366    subroutine clean_EAM()
367  
368 < ! clean non-MPI first
368 > ! clean non-IS_MPI first
369      frho = 0.0_dp
370      rho  = 0.0_dp
371      dfrhodrho = 0.0_dp
372   ! clean MPI if needed
373 < #ifdef MPI
373 > #ifdef IS_MPI
374      frho_row = 0.0_dp
375      frho_col = 0.0_dp
376      rho_row  = 0.0_dp
# Line 326 | Line 385 | contains
385    subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat)
386      integer, intent(in)          :: eam_n_rho
387      integer, intent(in)          :: eam_n_r
388 <    type (EAMType), pointer      :: thisEAMType
388 >    type (EAMType)               :: thisEAMType
389      integer, optional   :: stat
390      integer             :: alloc_stat
391  
# Line 421 | Line 480 | contains
480      real( kind = dp) :: drho,d2rho
481      integer :: eam_err
482    
483 +    integer :: myid_atom1
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.
489 +    
490  
491 <    call  calc_eam_rho(r,rho_i_at_j,drho,d2rho,atom1)
492 <
493 < #ifdef  MPI
430 <    rho_col(atom2) = rho_col(atom2) + rho_i_at_j
491 > #ifdef IS_MPI
492 >    myid_atom1 = atid_Row(atom1)
493 >    myid_atom2 = atid_Col(atom2)
494   #else
495 <    rho(atom2) = rho(atom2) + rho_i_at_j
495 >    myid_atom1 = atid(atom1)
496 >    myid_atom2 = atid(atom2)
497   #endif
498  
499 <    call calc_eam_rho(r,rho_j_at_i,drho,d2rho,atom2)
499 >    if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
500 >
501 >
502  
503 < #ifdef  MPI
504 <    rho_row(atom1) = rho_row(atom1) + rho_j_at_i
503 >       call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, &
504 >            EAMList%EAMParams(myid_atom1)%eam_rvals, &
505 >            EAMList%EAMParams(myid_atom1)%eam_rho_r, &
506 >            EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, &
507 >            r, rho_i_at_j,drho,d2rho)
508 >
509 >
510 >      
511 > #ifdef  IS_MPI
512 >       rho_col(atom2) = rho_col(atom2) + rho_i_at_j
513   #else
514 <    rho(atom1) = rho(atom1) + rho_j_at_i
514 >       rho(atom2) = rho(atom2) + rho_i_at_j
515   #endif
516 +       endif
517 +
518 +       if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
519 +          call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, &
520 +               EAMList%EAMParams(myid_atom2)%eam_rvals, &
521 +               EAMList%EAMParams(myid_atom2)%eam_rho_r, &
522 +               EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, &
523 +               r, rho_j_at_i,drho,d2rho)
524 +
525 +
526 +      
527 +      
528 + #ifdef  IS_MPI
529 +          rho_row(atom1) = rho_row(atom1) + rho_j_at_i
530 + #else
531 +          rho(atom1) = rho(atom1) + rho_j_at_i
532 + #endif
533 +       endif
534 +
535    end subroutine calc_eam_prepair_rho
536  
537 <  !! Calculate the functional F(rho) for all atoms
538 <  subroutine calc_eam_prepair_Frho(nlocal,pot)
537 >
538 >
539 >
540 >  !! Calculate the functional F(rho) for all local atoms
541 >  subroutine calc_eam_preforce_Frho(nlocal,pot)
542      integer :: nlocal
543      real(kind=dp) :: pot
544      integer :: i,j
545 +    integer :: atom
546      real(kind=dp) :: U,U1,U2
547      integer :: atype1
548 +    integer :: me
549 +    integer :: n_rho_points
550      ! reset clean forces to be true at top of calc rho.
551      cleanme = .true.
552  
553 < !! Scatter the electron density in pre-pair
554 < #ifdef MPI
553 > !! Scatter the electron density from  pre-pair calculation back to local atoms
554 > #ifdef IS_MPI
555      call scatter(rho_row,rho,plan_row,eam_err)
556      if (eam_err /= 0 ) then
557        write(errMsg,*) " Error scattering rho_row into rho"
# Line 465 | Line 564 | contains
564     endif
565   #endif
566  
468 –   do i = 1, nlocal
469 –      call calc_eam_frho(rho(i),u,u1,u2,atype1)
470 –      frho(i) = u
471 –      dfrhodrho(i) = u1
472 – !      d2frhodrhodrho(i) = u2
473 –      pot = pot + u
474 –   enddo
567  
568 < #ifdef MPI
569 <    !! communicate f(rho) and derivatives
568 > !! Calculate F(rho) and derivative
569 >    do atom = 1, nlocal
570 >       me = atid(atom)
571 >       n_rho_points = EAMList%EAMParams(me)%eam_nrho
572 >       !  Check to see that the density is not greater than the larges rho we have calculated
573 >       if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then
574 >          call eam_splint(n_rho_points, &
575 >               EAMList%EAMParams(me)%eam_rhovals, &
576 >               EAMList%EAMParams(me)%eam_f_rho, &
577 >               EAMList%EAMParams(me)%eam_f_rho_pp, &
578 >               rho(atom), & ! Actual Rho
579 >               u, u1, u2)
580 >       else
581 >          ! Calculate F(rho with the largest available rho value
582 >          call eam_splint(n_rho_points, &
583 >               EAMList%EAMParams(me)%eam_rhovals, &
584 >               EAMList%EAMParams(me)%eam_f_rho, &
585 >               EAMList%EAMParams(me)%eam_f_rho_pp, &
586 >               EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho
587 >               u,u1,u2)
588 >       end if
589 >
590 >
591 >       frho(i) = u
592 >       dfrhodrho(i) = u1
593 >       d2frhodrhodrho(i) = u2
594 >       pot = pot + u
595 >    enddo
596 >
597 >
598 >
599 > #ifdef IS_MPI
600 >    !! communicate f(rho) and derivatives back into row and column arrays
601      call gather(frho,frho_row,plan_row, eam_err)
602      if (eam_err /=  0) then
603         call handleError("cal_eam_forces()","MPI gather frho_row failure")
# Line 492 | Line 615 | contains
615         call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure")
616      endif
617  
618 +
619 +
620 +
621 +
622      if (nmflag) then
623         call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row)
624         call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col)
625      endif
626   #endif
627  
628 +  end subroutine calc_eam_preforce_Frho
629  
502 –  end subroutine calc_eam_prepair_Frho
630  
631  
632  
633 <
634 <  subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress)
635 < !Arguments    
633 >  !! Does EAM pairwise Force calculation.  
634 >  subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress)
635 >    !Arguments    
636      integer, intent(in) ::  atom1, atom2
637      real( kind = dp ), intent(in) :: rij, r2
638      real( kind = dp ) :: pot
639      real( kind = dp ), dimension(3,getNlocal()) :: f
640      real( kind = dp ), intent(in), dimension(3) :: d
641      logical, intent(in) :: do_pot, do_stress
642 <
642 >    
643      real( kind = dp ) :: drdx,drdy,drdz
644 +    real( kind = dp ) :: d2
645      real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr
646      real( kind = dp ) :: rha,drha,d2rha, dpha
647      real( kind = dp ) :: rhb,drhb,d2rhb, dphb
# Line 524 | Line 652 | contains
652      real( kind = dp ) :: d2rhojdrdr
653      real( kind = dp ) :: Fx,Fy,Fz
654      real( kind = dp ) :: r,d2pha,phb,d2phb
655 +
656      integer :: id1,id2
657 <    integer  :: atype1,atype2
657 >    integer  :: mytype_atom1
658 >    integer  :: mytype_atom2
659  
660  
661   !Local Variables
# Line 535 | Line 665 | contains
665      phab = 0.0E0_DP
666      dvpdr = 0.0E0_DP
667      d2vpdrdr = 0.0E0_DP
668 <      
669 <
668 >    
669 >    
670      if (rij .lt. EAM_rcut) then
671   #ifdef IS_MPI
672   !!!!! FIX ME
673 <       atype1 = atid_row(atom1)
673 >       mytype_atom1 = atid_row(atom1)
674   #else
675 <       atype1 = atid(atom1)
675 >       mytype_atom1 = atid(atom1)
676   #endif
677 <
677 >      
678         drdx = d(1)/rij
679         drdy = d(2)/rij
680         drdz = d(3)/rij
681        
682 <      
683 <       call calc_eam_rho(r, rha, drha, d2rha, atype1)
684 <       call calc_eam_phi(r, pha, dpha, d2pha, atype1)
685 <  !     rci = eam_rcut(eam_atype_map(atom1))
682 >
683 >       call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
684 >               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
685 >               EAMList%EAMParams(mytype_atom1)%eam_rho_r, &
686 >               EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, &
687 >               rij, rha,drha,d2rha)
688 >
689 >       !! Calculate Phi(r) for atom1.
690 >       call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
691 >               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
692 >               EAMList%EAMParams(mytype_atom1)%eam_phi_r, &
693 >               EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, &
694 >               rij, pha,dpha,d2pha)
695 >
696 >
697 > ! get cutoff for atom 1
698 >       rci = EAMList%EAMParams(mytype_atom1)%eam_rcut
699   #ifdef IS_MPI
700 <       atype2 = atid_col(atom2)
700 >       mytype_atom2 = atid_col(atom2)
701   #else
702 <       atype2 = atid(atom2)
702 >       mytype_atom2 = atid(atom2)
703   #endif
561 –      
562 –       call calc_eam_rho(r, rhb, drhb, d2rhb, atype2)
563 –       call calc_eam_phi(r, phb, dphb, d2phb, atype2)
564 –  !     rcj = eam_rcut(eam_atype_map(atype2))
704  
705 <       if (r.lt.rci) then
705 >       ! Calculate rho,drho and d2rho for atom1
706 >       call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
707 >               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
708 >               EAMList%EAMParams(mytype_atom2)%eam_rho_r, &
709 >               EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, &
710 >               rij, rhb,drhb,d2rhb)
711 >
712 >       !! Calculate Phi(r) for atom2.
713 >       call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
714 >               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
715 >               EAMList%EAMParams(mytype_atom2)%eam_phi_r, &
716 >               EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, &
717 >               rij, phb,dphb,d2phb)
718 >
719 >
720 > ! get type specific cutoff for atom 2
721 >       rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut
722 >
723 >
724 >
725 >       if (rij.lt.rci) then
726            phab = phab + 0.5E0_DP*(rhb/rha)*pha
727            dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + &
728                 pha*((drhb/rha) - (rhb*drha/rha/rha)))
# Line 574 | Line 733 | contains
733         endif
734        
735  
736 <       if (r.lt.rcj) then
736 >       if (rij.lt.rcj) then
737            phab = phab + 0.5E0_DP*(rha/rhb)*phb
738            dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + &
739                 phb*((drha/rhb) - (rha*drhb/rhb/rhb)))
# Line 591 | Line 750 | contains
750         d2rhojdrdr = d2rhb
751  
752  
753 < #ifdef MPI
753 > #ifdef IS_MPI
754         dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) &
755              + dvpdr
756      
# Line 606 | Line 765 | contains
765         fz = dudr * drdz
766  
767  
768 < #ifdef MPI
768 > #ifdef IS_MPI
769         if (do_pot) then
770            pot_Row(atom1) = pot_Row(atom1) + phab*0.5
771            pot_Col(atom2) = pot_Col(atom2) + phab*0.5
# Line 615 | Line 774 | contains
774         f_Row(1,atom1) = f_Row(1,atom1) + fx
775         f_Row(2,atom1) = f_Row(2,atom1) + fy
776         f_Row(3,atom1) = f_Row(3,atom1) + fz
777 <
777 >      
778         f_Col(1,atom2) = f_Col(1,atom2) - fx
779         f_Col(2,atom2) = f_Col(2,atom2) - fy
780         f_Col(3,atom2) = f_Col(3,atom2) - fz
781   #else
782         if(do_pot) pot = pot + phab
783 <
783 >      
784         f(1,atom1) = f(1,atom1) + fx
785         f(2,atom1) = f(2,atom1) + fy
786         f(3,atom1) = f(3,atom1) + fz
787 <
787 >      
788         f(1,atom2) = f(1,atom2) - fx
789         f(2,atom2) = f(2,atom2) - fy
790         f(3,atom2) = f(3,atom2) - fz
791   #endif
792 +      
793 +       if (nmflag) then
794  
795 +          drhoidr = drha
796 +          drhojdr = drhb
797 +          d2rhoidrdr = d2rha
798 +          d2rhojdrdr = d2rhb
799  
800 + #ifdef IS_MPI
801 +          d2 = d2vpdrdr + &
802 +               d2rhoidrdr*dfrhodrho_col(atom2) + &
803 +               d2rhojdrdr*dfrhodrho_row(atom1) + &
804 +               drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + &
805 +               drhojdr*drhojdr*d2frhodrhodrho_row(atom1)
806 +              
807 + #else
808  
809 +          d2 = d2vpdrdr + &
810 +               d2rhoidrdr*dfrhodrho(atom2) + &
811 +               d2rhojdrdr*dfrhodrho(atom1) + &
812 +               drhoidr*drhoidr*d2frhodrhodrho(atom2) + &
813 +               drhojdr*drhojdr*d2frhodrhodrho(atom1)
814 + #endif
815 +       end if
816  
637 –       if (do_stress) then
817  
818 < #ifdef MPI
818 >      
819 >      
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 <
829 >          
830            if (molMembershipList(id1) .ne. molMembershipList(id2)) then
831              
832 <             tau_Temp(1) = tau_Temp(1) + fx * d(1)
833 <             tau_Temp(2) = tau_Temp(2) + fx * d(2)
834 <             tau_Temp(3) = tau_Temp(3) + fx * d(3)
835 <             tau_Temp(4) = tau_Temp(4) + fy * d(1)
836 <             tau_Temp(5) = tau_Temp(5) + fy * d(2)
837 <             tau_Temp(6) = tau_Temp(6) + fy * d(3)
838 <             tau_Temp(7) = tau_Temp(7) + fz * d(1)
839 <             tau_Temp(8) = tau_Temp(8) + fz * d(2)
840 <             tau_Temp(9) = tau_Temp(9) + fz * d(3)
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
663 <      
849 >       endif  
850      endif
851  
852 <
853 < end subroutine calc_eam_pair
852 >    
853 >  end subroutine do_eam_pair
854  
669 – !!$subroutine calc_eam_rho(r, rho, drho, d2rho, atype)
670 – !!$
671 – !!$  !  include 'headers/sizes.h'
672 – !!$
673 – !!$
674 – !!$integer atype, etype, number_r
675 – !!$real( kind = DP )  :: r, rho, drho, d2rho
676 – !!$integer :: i
677 – !!$
678 – !!$
679 – !!$etype = eam_atype_map(atype)
680 – !!$
681 – !!$if (r.lt.eam_rcut(etype)) then
682 – !!$number_r = eam_nr(etype)
683 – !!$call eam_splint(etype, number_r, eam_rvals, eam_rho_r, &
684 – !!$   eam_rho_r_pp, r, rho, drho, d2rho)
685 – !!$else
686 – !!$rho = 0.0E0_DP
687 – !!$drho = 0.0E0_DP
688 – !!$d2rho = 0.0E0_DP
689 – !!$endif
690 – !!$
691 – !!$return
692 – !!$end subroutine calc_eam_rho
693 – !!$
694 – !!$subroutine calc_eam_frho(dens, u, u1, u2, atype)
695 – !!$
696 – !!$  ! include 'headers/sizes.h'
697 – !!$
698 – !!$integer atype, etype, number_rho
699 – !!$real( kind = DP ) :: dens, u, u1, u2
700 – !!$real( kind = DP ) :: rho_vals
701 – !!$
702 – !!$etype = eam_atype_map(atype)
703 – !!$number_rho = eam_nrho(etype)
704 – !!$if (dens.lt.eam_rhovals(number_rho, etype)) then
705 – !!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, &
706 – !!$   eam_f_rho_pp, dens, u, u1, u2)
707 – !!$else
708 – !!$rho_vals = eam_rhovals(number_rho,etype)
709 – !!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, &
710 – !!$   eam_f_rho_pp, rho_vals, u, u1, u2)
711 – !!$endif
712 – !!$
713 – !!$return
714 – !!$end subroutine calc_eam_frho
715 – !!$
716 – !!$subroutine calc_eam_phi(r, phi, dphi, d2phi, atype)
717 – !!$
718 – !!$
719 – !!$
720 – !!$
721 – !!$integer atype, etype, number_r
722 – !!$real( kind = DP ) :: r, phi, dphi, d2phi
723 – !!$
724 – !!$etype = eam_atype_map(atype)
725 – !!$
726 – !!$if (r.lt.eam_rcut(etype)) then
727 – !!$number_r = eam_nr(etype)
728 – !!$call eam_splint(etype, number_r, eam_rvals, eam_phi_r, &
729 – !!$   eam_phi_r_pp, r, phi, dphi, d2phi)
730 – !!$else
731 – !!$phi = 0.0E0_DP
732 – !!$dphi = 0.0E0_DP
733 – !!$d2phi = 0.0E0_DP
734 – !!$endif
735 – !!$
736 – !!$return
737 – !!$end subroutine calc_eam_phi
855  
739 –
856    subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y)
857  
742 –
858      integer :: atype, nx, j
859      real( kind = DP ), dimension(:) :: xa
860      real( kind = DP ), dimension(:) :: ya
861      real( kind = DP ), dimension(:) :: yppa
862 <    real( kind = DP ) :: x, y, dy, d2y
862 >    real( kind = DP ) :: x, y
863 >    real( kind = DP ) :: dy, d2y
864      real( kind = DP ) :: del, h, a, b, c, d
865 +    integer :: pp_arraySize
866  
867 <
751 <
752 <
753 <    
867 >
868      ! this spline code assumes that the x points are equally spaced
869      ! do not attempt to use this code if they are not.
870      
871      
872      ! find the closest point with a value below our own:
873 <    j = FLOOR(dble(nx-1) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
873 >    j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
874  
875      ! check to make sure we're inside the spline range:
876      if ((j.gt.nx).or.(j.lt.1)) then
877 <       write(default_error,*) "EAM_splint: x is outside bounds of spline"
877 >       write(errMSG,*) "EAM_splint: x is outside bounds of spline"
878 >       call handleError(routineName,errMSG)
879      endif
880      ! check to make sure we haven't screwed up the calculation of j:
881      if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then
882         if (j.ne.nx) then
883 <        write(default_error,*) "EAM_splint: x is outside bounding range"
883 >        write(errMSG,*) "EAM_splint:",x," x is outside bounding range"
884 >       call handleError(routineName,errMSG)
885         endif
886      endif
887  
# Line 778 | Line 894 | end subroutine calc_eam_pair
894      d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP
895      
896      y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1)
897 <    
898 <    dy = (ya(j+1)-ya(j))/h &
899 <         - (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
900 <         + (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
901 <    
902 <    d2y = a*yppa(j) + b*yppa(j+1)
897 >  
898 >       dy = (ya(j+1)-ya(j))/h &
899 >            - (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
900 >            + (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
901 >  
902 >  
903 >       d2y = a*yppa(j) + b*yppa(j+1)
904 >  
905  
906    end subroutine eam_splint
907  
908 +
909    subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary)
910  
792 –  
911  
794 –
912      ! yp1 and ypn are the first derivatives of y at the two endpoints
913      ! if boundary is 'L' the lower derivative is used
914      ! if boundary is 'U' the upper derivative is used
# Line 805 | Line 922 | end subroutine calc_eam_pair
922      real( kind = DP ), dimension(:)        :: yppa
923      real( kind = DP ), dimension(size(xa)) :: u
924      real( kind = DP ) :: yp1,ypn,un,qn,sig,p
925 <    character boundary
925 >    character(len=*) :: boundary
926      
927 <    
927 >    ! make sure the sizes match
928 >    if ((nx /= size(xa)) .or. (nx /= size(ya))) then
929 >       call handleWarning("EAM_SPLINE","Array size mismatch")
930 >    end if
931 >
932      if ((boundary.eq.'l').or.(boundary.eq.'L').or. &
933           (boundary.eq.'b').or.(boundary.eq.'B')) then
934         yppa(1) = -0.5E0_DP

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