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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 801 by chuckv, Sat Oct 4 18:46:12 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 +  logical, save :: haveRcut = .false.
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
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 <
62 > #ifdef IS_MPI
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 71 | Line 78 | module eam
78    end type EAMTypeList
79  
80  
81 <  type (eamTypeList) :: EAMList
81 >  type (eamTypeList), save :: EAMList
82  
83    !! standard eam stuff  
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 +  public :: calc_eam_prepair_rho
91 +  public :: calc_eam_preforce_Frho
92 +  public :: clean_EAM
93  
84 –  
85 –
94   contains
95  
96  
# Line 106 | Line 114 | contains
114      integer                                :: alloc_stat
115      integer                                :: current
116      integer,pointer                        :: Matchlist(:) => null()
117 +
118      status = 0
119  
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 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 +
168 +    status = 0
169 +    if (EAMList%currentAddition == 0) then
170 +       call handleError("init_EAM_FF","No members in EAMList")
171 +       status = -1
172 +       return
173 +    end if
174 +
175 +
176         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
177  
178 <          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
178 > ! Build array of r values
179  
180 +          do j = 1,EAMList%EAMParams(i)%eam_nr
181 +             EAMList%EAMParams(i)%eam_rvals(j) = &
182 +                  real(j-1,kind=dp)* &
183 +                  EAMList%EAMParams(i)%eam_dr
184 +              end do
185 + ! Build array of rho values
186 +          do j = 1,EAMList%EAMParams(i)%eam_nrho
187 +             EAMList%EAMParams(i)%eam_rhovals(j) = &
188 +                  real(j-1,kind=dp)* &
189 +                  EAMList%EAMParams(i)%eam_drho
190 +          end do
191            ! convert from eV to kcal / mol:
192            EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP
193  
194            ! precompute the pair potential and get it into kcal / mol:
195 <          EAMList%EAMParams(i)%eam_phi_r = 0.0E0_DP
195 >          EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP
196            do j = 2, EAMList%EAMParams(i)%eam_nr
197               EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j)
198               EAMList%EAMParams(i)%eam_phi_r(j) =  EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP
199            enddo
200         end do
201 +      
202  
203         do i = 1,  EAMList%currentAddition
204            number_r   = EAMList%EAMParams(i)%eam_nr
# Line 196 | Line 221 | contains
221                 EAMList%EAMParams(i)%eam_phi_r_pp, &
222                 0.0E0_DP, 0.0E0_DP, 'N')
223         enddo
199 –      
200 –       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
201 –       !! find the smallest rcut
202 –       do i = 2, EAMList%currentAddition
203 –          current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut)
204 –       end do
224  
225 <       EAM_rcut = current_rcut_max
225 >
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 =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
234   !       do i = 1, EAMList%currentAddition
235   !          EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i
236   !       end do
210 –
211 –
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 224 | Line 251 | contains
251      integer, intent(out) :: status
252  
253      integer :: nlocal
254 < #ifdef MPI
254 > #ifdef IS_MPI
255      integer :: nrow
256      integer :: ncol
257   #endif
# Line 232 | Line 259 | contains
259  
260  
261      nlocal = getNlocal()
262 <
263 < #ifdef MPI
262 >    status = 0
263 > #ifdef IS_MPI
264      nrow = getNrow(plan_row)
265      ncol = getNcol(plan_col)
266   #endif
# Line 250 | Line 277 | contains
277         status = -1
278         return
279      end if
280 +
281      if (allocated(dfrhodrho)) deallocate(dfrhodrho)
282      allocate(dfrhodrho(nlocal),stat=alloc_stat)
283      if (alloc_stat /= 0) then
284         status = -1
285         return
286      end if
287 +
288 +    if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho)
289 +    allocate(d2frhodrhodrho(nlocal),stat=alloc_stat)
290 +    if (alloc_stat /= 0) then
291 +       status = -1
292 +       return
293 +    end if
294      
295 < #ifdef MPI
295 > #ifdef IS_MPI
296  
297      if (allocated(frho_row)) deallocate(frho_row)
298      allocate(frho_row(nrow),stat=alloc_stat)
# Line 277 | Line 312 | contains
312         status = -1
313         return
314      end if
315 +    if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row)
316 +    allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat)
317 +    if (alloc_stat /= 0) then
318 +       status = -1
319 +       return
320 +    end if
321  
322 +
323   ! Now do column arrays
324  
325      if (allocated(frho_col)) deallocate(frho_col)
# Line 298 | Line 340 | contains
340         status = -1
341         return
342      end if
343 <
343 >    if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col)
344 >    allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat)
345 >    if (alloc_stat /= 0) then
346 >       status = -1
347 >       return
348 >    end if
349 >  
350   #endif
351  
352    end subroutine allocateEAM
353  
354 + !! C sets rcut to be the largest cutoff of any atype
355 + !! present in this simulation. Doesn't include all atypes
356 + !! sim knows about, just those in the simulation.
357 +  subroutine setCutoffEAM(rcut, status)
358 +    real(kind=dp) :: rcut
359 +    integer :: status
360 +    status = 0
361  
362 <  subroutine clean_EAM()
362 >    EAM_rcut = rcut
363  
364 < ! clean non-MPI first
364 >  end subroutine setCutoffEAM
365 >
366 >
367 >
368 >  subroutine clean_EAM()
369 >  
370 >   ! clean non-IS_MPI first
371      frho = 0.0_dp
372      rho  = 0.0_dp
373      dfrhodrho = 0.0_dp
374   ! clean MPI if needed
375 < #ifdef MPI
375 > #ifdef IS_MPI
376      frho_row = 0.0_dp
377      frho_col = 0.0_dp
378      rho_row  = 0.0_dp
# Line 326 | Line 387 | contains
387    subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat)
388      integer, intent(in)          :: eam_n_rho
389      integer, intent(in)          :: eam_n_r
390 <    type (EAMType), pointer      :: thisEAMType
390 >    type (EAMType)               :: thisEAMType
391      integer, optional   :: stat
392      integer             :: alloc_stat
393  
# Line 421 | Line 482 | contains
482      real( kind = dp) :: drho,d2rho
483      integer :: eam_err
484    
485 <    if (cleanme) call clean_EAM
486 <    cleanme = .false.
485 >    integer :: myid_atom1
486 >    integer :: myid_atom2
487  
488 <    call  calc_eam_rho(r,rho_i_at_j,drho,d2rho,atom1)
488 > ! check to see if we need to be cleaned at the start of a force loop
489 >      
490  
491 < #ifdef  MPI
492 <    rho_col(atom2) = rho_col(atom2) + rho_i_at_j
491 >
492 >
493 > #ifdef IS_MPI
494 >    myid_atom1 = atid_Row(atom1)
495 >    myid_atom2 = atid_Col(atom2)
496   #else
497 <    rho(atom2) = rho(atom2) + rho_i_at_j
497 >    myid_atom1 = atid(atom1)
498 >    myid_atom2 = atid(atom2)
499   #endif
500  
501 <    call calc_eam_rho(r,rho_j_at_i,drho,d2rho,atom2)
501 >    if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
502  
503 < #ifdef  MPI
504 <    rho_row(atom1) = rho_row(atom1) + rho_j_at_i
503 >
504 >
505 >       call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, &
506 >            EAMList%EAMParams(myid_atom1)%eam_rvals, &
507 >            EAMList%EAMParams(myid_atom1)%eam_rho_r, &
508 >            EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, &
509 >            r, rho_i_at_j,drho,d2rho)
510 >
511 >
512 >      
513 > #ifdef  IS_MPI
514 >       rho_col(atom2) = rho_col(atom2) + rho_i_at_j
515   #else
516 <    rho(atom1) = rho(atom1) + rho_j_at_i
516 >       rho(atom2) = rho(atom2) + rho_i_at_j
517   #endif
518 + !       write(*,*) atom1,atom2,r,rho_i_at_j
519 +       endif
520 +
521 +       if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
522 +          call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, &
523 +               EAMList%EAMParams(myid_atom2)%eam_rvals, &
524 +               EAMList%EAMParams(myid_atom2)%eam_rho_r, &
525 +               EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, &
526 +               r, rho_j_at_i,drho,d2rho)
527 +
528 +
529 +      
530 +      
531 + #ifdef  IS_MPI
532 +          rho_row(atom1) = rho_row(atom1) + rho_j_at_i
533 + #else
534 +          rho(atom1) = rho(atom1) + rho_j_at_i
535 + #endif
536 +       endif
537 +
538 +
539    end subroutine calc_eam_prepair_rho
540  
541 <  !! Calculate the functional F(rho) for all atoms
542 <  subroutine calc_eam_prepair_Frho(nlocal,pot)
541 >
542 >
543 >
544 >  !! Calculate the functional F(rho) for all local atoms
545 >  subroutine calc_eam_preforce_Frho(nlocal,pot)
546      integer :: nlocal
547      real(kind=dp) :: pot
548      integer :: i,j
549 +    integer :: atom
550      real(kind=dp) :: U,U1,U2
551      integer :: atype1
552 <    ! reset clean forces to be true at top of calc rho.
553 <    cleanme = .true.
552 >    integer :: me
553 >    integer :: n_rho_points
554  
555 < !! Scatter the electron density in pre-pair
556 < #ifdef MPI
555 >  
556 >    cleanme = .true.
557 >    !! Scatter the electron density from  pre-pair calculation back to local atoms
558 > #ifdef IS_MPI
559      call scatter(rho_row,rho,plan_row,eam_err)
560      if (eam_err /= 0 ) then
561        write(errMsg,*) " Error scattering rho_row into rho"
# Line 465 | Line 568 | contains
568     endif
569   #endif
570  
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
571  
572 < #ifdef MPI
573 <    !! communicate f(rho) and derivatives
572 > !! Calculate F(rho) and derivative
573 >    do atom = 1, nlocal
574 >       me = atid(atom)
575 >       n_rho_points = EAMList%EAMParams(me)%eam_nrho
576 >       !  Check to see that the density is not greater than the larges rho we have calculated
577 >       if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then
578 >          call eam_splint(n_rho_points, &
579 >               EAMList%EAMParams(me)%eam_rhovals, &
580 >               EAMList%EAMParams(me)%eam_f_rho, &
581 >               EAMList%EAMParams(me)%eam_f_rho_pp, &
582 >               rho(atom), & ! Actual Rho
583 >               u, u1, u2)
584 >       else
585 >          ! Calculate F(rho with the largest available rho value
586 >          call eam_splint(n_rho_points, &
587 >               EAMList%EAMParams(me)%eam_rhovals, &
588 >               EAMList%EAMParams(me)%eam_f_rho, &
589 >               EAMList%EAMParams(me)%eam_f_rho_pp, &
590 >               EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho
591 >               u,u1,u2)
592 >       end if
593 >
594 >
595 >       frho(atom) = u
596 >       dfrhodrho(atom) = u1
597 >       d2frhodrhodrho(atom) = u2
598 >       pot = pot + u
599 >
600 >    enddo
601 >
602 >  
603 >
604 > #ifdef IS_MPI
605 >    !! communicate f(rho) and derivatives back into row and column arrays
606      call gather(frho,frho_row,plan_row, eam_err)
607      if (eam_err /=  0) then
608         call handleError("cal_eam_forces()","MPI gather frho_row failure")
# Line 492 | Line 620 | contains
620         call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure")
621      endif
622  
623 +
624 +
625 +
626 +
627      if (nmflag) then
628         call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row)
629         call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col)
630      endif
631   #endif
632  
633 +  
634 +  end subroutine calc_eam_preforce_Frho
635  
502 –  end subroutine calc_eam_prepair_Frho
636  
637  
638  
639 <
640 <  subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress)
641 < !Arguments    
639 >  !! Does EAM pairwise Force calculation.  
640 >  subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress)
641 >    !Arguments    
642      integer, intent(in) ::  atom1, atom2
643      real( kind = dp ), intent(in) :: rij, r2
644      real( kind = dp ) :: pot
645      real( kind = dp ), dimension(3,getNlocal()) :: f
646      real( kind = dp ), intent(in), dimension(3) :: d
647      logical, intent(in) :: do_pot, do_stress
648 <
648 >    
649      real( kind = dp ) :: drdx,drdy,drdz
650 +    real( kind = dp ) :: d2
651      real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr
652      real( kind = dp ) :: rha,drha,d2rha, dpha
653      real( kind = dp ) :: rhb,drhb,d2rhb, dphb
# Line 524 | Line 658 | contains
658      real( kind = dp ) :: d2rhojdrdr
659      real( kind = dp ) :: Fx,Fy,Fz
660      real( kind = dp ) :: r,d2pha,phb,d2phb
661 +
662      integer :: id1,id2
663 <    integer  :: atype1,atype2
663 >    integer  :: mytype_atom1
664 >    integer  :: mytype_atom2
665  
530 –
666   !Local Variables
667      
668 +   ! write(*,*) "Frho: ", Frho(atom1)
669  
534 –    
670      phab = 0.0E0_DP
671      dvpdr = 0.0E0_DP
672      d2vpdrdr = 0.0E0_DP
538 –      
673  
674      if (rij .lt. EAM_rcut) then
675   #ifdef IS_MPI
676   !!!!! FIX ME
677 <       atype1 = atid_row(atom1)
677 >       mytype_atom1 = atid_row(atom1)
678   #else
679 <       atype1 = atid(atom1)
679 >       mytype_atom1 = atid(atom1)
680   #endif
681 <
681 >      
682         drdx = d(1)/rij
683         drdy = d(2)/rij
684         drdz = d(3)/rij
685        
686 <      
687 <       call calc_eam_rho(r, rha, drha, d2rha, atype1)
688 <       call calc_eam_phi(r, pha, dpha, d2pha, atype1)
689 <  !     rci = eam_rcut(eam_atype_map(atom1))
686 >
687 >       call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
688 >               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
689 >               EAMList%EAMParams(mytype_atom1)%eam_rho_r, &
690 >               EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, &
691 >               rij, rha,drha,d2rha)
692 >
693 >       !! Calculate Phi(r) for atom1.
694 >       call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
695 >               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
696 >               EAMList%EAMParams(mytype_atom1)%eam_phi_r, &
697 >               EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, &
698 >               rij, pha,dpha,d2pha)
699 >
700 >
701 > ! get cutoff for atom 1
702 >       rci = EAMList%EAMParams(mytype_atom1)%eam_rcut
703   #ifdef IS_MPI
704 <       atype2 = atid_col(atom2)
704 >       mytype_atom2 = atid_col(atom2)
705   #else
706 <       atype2 = atid(atom2)
706 >       mytype_atom2 = atid(atom2)
707   #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))
708  
709 <       if (r.lt.rci) then
709 >       ! Calculate rho,drho and d2rho for atom1
710 >       call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
711 >               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
712 >               EAMList%EAMParams(mytype_atom2)%eam_rho_r, &
713 >               EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, &
714 >               rij, rhb,drhb,d2rhb)
715 >
716 >       !! Calculate Phi(r) for atom2.
717 >       call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
718 >               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
719 >               EAMList%EAMParams(mytype_atom2)%eam_phi_r, &
720 >               EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, &
721 >               rij, phb,dphb,d2phb)
722 >
723 >
724 > ! get type specific cutoff for atom 2
725 >       rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut
726 >
727 >
728 >
729 >       if (rij.lt.rci) then
730            phab = phab + 0.5E0_DP*(rhb/rha)*pha
731            dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + &
732                 pha*((drhb/rha) - (rhb*drha/rha/rha)))
# Line 574 | Line 737 | contains
737         endif
738        
739  
740 <       if (r.lt.rcj) then
740 >       if (rij.lt.rcj) then
741            phab = phab + 0.5E0_DP*(rha/rhb)*phb
742            dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + &
743                 phb*((drha/rhb) - (rha*drhb/rhb/rhb)))
# Line 591 | Line 754 | contains
754         d2rhojdrdr = d2rhb
755  
756  
757 < #ifdef MPI
757 > #ifdef IS_MPI
758         dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) &
759              + dvpdr
760 <    
760 >
761   #else
762         dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) &
763              + dvpdr
764 <
764 >      ! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2)
765   #endif
766  
767         fx = dudr * drdx
# Line 606 | Line 769 | contains
769         fz = dudr * drdz
770  
771  
772 < #ifdef MPI
772 > #ifdef IS_MPI
773         if (do_pot) then
774            pot_Row(atom1) = pot_Row(atom1) + phab*0.5
775            pot_Col(atom2) = pot_Col(atom2) + phab*0.5
# Line 615 | Line 778 | contains
778         f_Row(1,atom1) = f_Row(1,atom1) + fx
779         f_Row(2,atom1) = f_Row(2,atom1) + fy
780         f_Row(3,atom1) = f_Row(3,atom1) + fz
781 <
781 >      
782         f_Col(1,atom2) = f_Col(1,atom2) - fx
783         f_Col(2,atom2) = f_Col(2,atom2) - fy
784         f_Col(3,atom2) = f_Col(3,atom2) - fz
785   #else
623 –       if(do_pot) pot = pot + phab
786  
787 +       if(do_pot) then
788 +          pot = pot + phab
789 +       end if
790 +
791         f(1,atom1) = f(1,atom1) + fx
792         f(2,atom1) = f(2,atom1) + fy
793         f(3,atom1) = f(3,atom1) + fz
794 <
794 >      
795         f(1,atom2) = f(1,atom2) - fx
796         f(2,atom2) = f(2,atom2) - fy
797         f(3,atom2) = f(3,atom2) - fz
798   #endif
799 +      
800 +       if (nmflag) then
801  
802 +          drhoidr = drha
803 +          drhojdr = drhb
804 +          d2rhoidrdr = d2rha
805 +          d2rhojdrdr = d2rhb
806  
807 + #ifdef IS_MPI
808 +          d2 = d2vpdrdr + &
809 +               d2rhoidrdr*dfrhodrho_col(atom2) + &
810 +               d2rhojdrdr*dfrhodrho_row(atom1) + &
811 +               drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + &
812 +               drhojdr*drhojdr*d2frhodrhodrho_row(atom1)
813 +              
814 + #else
815  
816 +          d2 = d2vpdrdr + &
817 +               d2rhoidrdr*dfrhodrho(atom2) + &
818 +               d2rhojdrdr*dfrhodrho(atom1) + &
819 +               drhoidr*drhoidr*d2frhodrhodrho(atom2) + &
820 +               drhojdr*drhojdr*d2frhodrhodrho(atom1)
821 + #endif
822 +       end if
823  
637 –       if (do_stress) then
824  
825 < #ifdef MPI
825 >      
826 >      
827 >       if (do_stress) then
828 >          
829 > #ifdef IS_MPI
830            id1 = tagRow(atom1)
831            id2 = tagColumn(atom2)
832   #else
833            id1 = atom1
834            id2 = atom2
835   #endif
836 <
836 >          
837            if (molMembershipList(id1) .ne. molMembershipList(id2)) then
838 <            
839 <             tau_Temp(1) = tau_Temp(1) + fx * d(1)
840 <             tau_Temp(2) = tau_Temp(2) + fx * d(2)
841 <             tau_Temp(3) = tau_Temp(3) + fx * d(3)
842 <             tau_Temp(4) = tau_Temp(4) + fy * d(1)
843 <             tau_Temp(5) = tau_Temp(5) + fy * d(2)
844 <             tau_Temp(6) = tau_Temp(6) + fy * d(3)
845 <             tau_Temp(7) = tau_Temp(7) + fz * d(1)
846 <             tau_Temp(8) = tau_Temp(8) + fz * d(2)
847 <             tau_Temp(9) = tau_Temp(9) + fz * d(3)
838 >
839 >             tau_Temp(1) = tau_Temp(1) - d(1) * fx
840 >             tau_Temp(2) = tau_Temp(2) - d(1) * fy
841 >             tau_Temp(3) = tau_Temp(3) - d(1) * fz
842 >             tau_Temp(4) = tau_Temp(4) - d(2) * fx
843 >             tau_Temp(5) = tau_Temp(5) - d(2) * fy
844 >             tau_Temp(6) = tau_Temp(6) - d(2) * fz
845 >             tau_Temp(7) = tau_Temp(7) - d(3) * fx
846 >             tau_Temp(8) = tau_Temp(8) - d(3) * fy
847 >             tau_Temp(9) = tau_Temp(9) - d(3) * fz
848 >
849               virial_Temp = virial_Temp + &
850                    (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
851  
852            endif
853 <       endif
663 <      
853 >       endif  
854      endif
855  
856 +    
857 +  end subroutine do_eam_pair
858  
667 – end subroutine calc_eam_pair
859  
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
738 –
739 –
860    subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y)
861  
742 –
862      integer :: atype, nx, j
863      real( kind = DP ), dimension(:) :: xa
864      real( kind = DP ), dimension(:) :: ya
865      real( kind = DP ), dimension(:) :: yppa
866 <    real( kind = DP ) :: x, y, dy, d2y
866 >    real( kind = DP ) :: x, y
867 >    real( kind = DP ) :: dy, d2y
868      real( kind = DP ) :: del, h, a, b, c, d
869 +    integer :: pp_arraySize
870  
871 <
751 <
752 <
753 <    
871 >
872      ! this spline code assumes that the x points are equally spaced
873      ! do not attempt to use this code if they are not.
874      
875      
876      ! find the closest point with a value below our own:
877 <    j = FLOOR(dble(nx-1) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
877 >    j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
878  
879      ! check to make sure we're inside the spline range:
880      if ((j.gt.nx).or.(j.lt.1)) then
881 <       write(default_error,*) "EAM_splint: x is outside bounds of spline"
881 >       write(errMSG,*) "EAM_splint: x is outside bounds of spline"
882 >       call handleError(routineName,errMSG)
883      endif
884      ! check to make sure we haven't screwed up the calculation of j:
885      if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then
886         if (j.ne.nx) then
887 <        write(default_error,*) "EAM_splint: x is outside bounding range"
887 >        write(errMSG,*) "EAM_splint:",x," x is outside bounding range"
888 >       call handleError(routineName,errMSG)
889         endif
890      endif
891  
# Line 778 | Line 898 | end subroutine calc_eam_pair
898      d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP
899      
900      y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1)
901 <    
902 <    dy = (ya(j+1)-ya(j))/h &
903 <         - (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
904 <         + (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
905 <    
906 <    d2y = a*yppa(j) + b*yppa(j+1)
901 >  
902 >       dy = (ya(j+1)-ya(j))/h &
903 >            - (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
904 >            + (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
905 >  
906 >  
907 >       d2y = a*yppa(j) + b*yppa(j+1)
908 >  
909  
910    end subroutine eam_splint
911  
912 +
913    subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary)
914  
792 –  
915  
794 –
916      ! yp1 and ypn are the first derivatives of y at the two endpoints
917      ! if boundary is 'L' the lower derivative is used
918      ! if boundary is 'U' the upper derivative is used
# Line 805 | Line 926 | end subroutine calc_eam_pair
926      real( kind = DP ), dimension(:)        :: yppa
927      real( kind = DP ), dimension(size(xa)) :: u
928      real( kind = DP ) :: yp1,ypn,un,qn,sig,p
929 <    character boundary
929 >    character(len=*) :: boundary
930      
931 <    
931 >    ! make sure the sizes match
932 >    if ((nx /= size(xa)) .or. (nx /= size(ya))) then
933 >       call handleWarning("EAM_SPLINE","Array size mismatch")
934 >    end if
935 >
936      if ((boundary.eq.'l').or.(boundary.eq.'L').or. &
937           (boundary.eq.'b').or.(boundary.eq.'B')) then
938         yppa(1) = -0.5E0_DP

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