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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/eam.F90 (file contents):
Revision 2278 by chrisfen, Fri Aug 26 22:39:25 2005 UTC vs.
Revision 2728 by chrisfen, Fri Apr 21 20:02:19 2006 UTC

# Line 45 | Line 45 | module eam
45    use status
46    use atype_module
47    use vector_class
48 +  use interpolation
49   #ifdef IS_MPI
50    use mpiSimulation
51   #endif
52    implicit none
53    PRIVATE
54 + #define __FORTRAN90
55 + #include "UseTheForce/DarkSide/fInteractionMap.h"
56  
57    INTEGER, PARAMETER :: DP = selected_real_kind(15)
58  
# Line 65 | Line 68 | module eam
68    character(len=*), parameter :: RoutineName =  "EAM MODULE"
69    !! Logical that determines if eam arrays should be zeroed
70    logical :: cleanme = .true.
68 –  logical :: nmflag  = .false.
71  
70 –
72    type, private :: EAMtype
73       integer           :: eam_atype      
73 –     real( kind = DP ) :: eam_dr          
74 –     integer           :: eam_nr          
75 –     integer           :: eam_nrho          
74       real( kind = DP ) :: eam_lattice        
77 –     real( kind = DP ) :: eam_drho      
75       real( kind = DP ) :: eam_rcut    
76       integer           :: eam_atype_map
77 <
78 <     real( kind = DP ), pointer, dimension(:) :: eam_rvals        => null()
79 <     real( kind = DP ), pointer, dimension(:) :: eam_rhovals      => null()
80 <     real( kind = DP ), pointer, dimension(:) :: eam_F_rho        => null()
84 <     real( kind = DP ), pointer, dimension(:) :: eam_Z_r          => null()
85 <     real( kind = DP ), pointer, dimension(:) :: eam_rho_r        => null()
86 <     real( kind = DP ), pointer, dimension(:) :: eam_phi_r        => null()
87 <     real( kind = DP ), pointer, dimension(:) :: eam_F_rho_pp     => null()
88 <     real( kind = DP ), pointer, dimension(:) :: eam_Z_r_pp       => null()
89 <     real( kind = DP ), pointer, dimension(:) :: eam_rho_r_pp     => null()
90 <     real( kind = DP ), pointer, dimension(:) :: eam_phi_r_pp     => null()
77 >     type(cubicSpline) :: rho
78 >     type(cubicSpline) :: Z
79 >     type(cubicSpline) :: F
80 >     type(cubicSpline) :: phi
81    end type EAMtype
82  
93 –
83    !! Arrays for derivatives used in force calculation
84    real( kind = dp), dimension(:), allocatable :: frho
85    real( kind = dp), dimension(:), allocatable :: rho
97 –
86    real( kind = dp), dimension(:), allocatable :: dfrhodrho
99 –  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho
87  
101 –
88    !! Arrays for MPI storage
89   #ifdef IS_MPI
90    real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col
# Line 108 | Line 94 | module eam
94    real( kind = dp),save, dimension(:), allocatable :: rho_row
95    real( kind = dp),save, dimension(:), allocatable :: rho_col
96    real( kind = dp),save, dimension(:), allocatable :: rho_tmp
111 –  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col
112 –  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row
97   #endif
98  
99    type, private :: EAMTypeList
# Line 120 | Line 104 | module eam
104       integer, pointer         :: atidToEAMType(:) => null()
105    end type EAMTypeList
106  
123 –
107    type (eamTypeList), save :: EAMList
108  
109    !! standard eam stuff  
# Line 135 | Line 118 | module eam
118    public :: clean_EAM
119    public :: destroyEAMTypes
120    public :: getEAMCut
121 +  public :: lookupEAMSpline
122 +  public :: lookupEAMSpline1d
123  
124   contains
125  
141 –
126    subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,&
127 <       eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,&
144 <       c_ident,status)
127 >       eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho, c_ident, status)
128      real (kind = dp )                      :: lattice_constant
129      integer                                :: eam_nrho
130      real (kind = dp )                      :: eam_drho
131      integer                                :: eam_nr
132      real (kind = dp )                      :: eam_dr
133      real (kind = dp )                      :: rcut
134 <    real (kind = dp ), dimension(eam_nr)   :: eam_Z_r
135 <    real (kind = dp ), dimension(eam_nr)   :: eam_rho_r
136 <    real (kind = dp ), dimension(eam_nrho) :: eam_F_rho
134 >    real (kind = dp ), dimension(eam_nr)   :: eam_Z_r, rvals
135 >    real (kind = dp ), dimension(eam_nr)   :: eam_rho_r, eam_phi_r
136 >    real (kind = dp ), dimension(eam_nrho) :: eam_F_rho, rhovals
137      integer                                :: c_ident
138      integer                                :: status
139  
140      integer                                :: nAtypes,nEAMTypes,myATID
141      integer                                :: maxVals
142      integer                                :: alloc_stat
143 <    integer                                :: current
143 >    integer                                :: current, j
144      integer,pointer                        :: Matchlist(:) => null()
145  
146      status = 0
147  
165 –
148      !! Assume that atypes has already been set and get the total number of types in atypes
149      !! Also assume that every member of atypes is a EAM model.
150  
169 –
151      ! check to see if this is the first time into
152      if (.not.associated(EAMList%EAMParams)) then
153         call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList)
# Line 182 | Line 163 | contains
163      myATID =  getFirstMatchingElement(atypes, "c_ident", c_ident)
164      EAMList%atidToEAMType(myATID) = current
165  
185 –    call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat)
186 –    if (alloc_stat /= 0) then
187 –       status = -1
188 –       return
189 –    end if
190 –
191 –  
166      EAMList%EAMParams(current)%eam_atype    = c_ident
167      EAMList%EAMParams(current)%eam_lattice  = lattice_constant
194 –    EAMList%EAMParams(current)%eam_nrho     = eam_nrho
195 –    EAMList%EAMParams(current)%eam_drho     = eam_drho
196 –    EAMList%EAMParams(current)%eam_nr       = eam_nr
197 –    EAMList%EAMParams(current)%eam_dr       = eam_dr
168      EAMList%EAMParams(current)%eam_rcut     = rcut
199 –    EAMList%EAMParams(current)%eam_Z_r      = eam_Z_r
200 –    EAMList%EAMParams(current)%eam_rho_r    = eam_rho_r
201 –    EAMList%EAMParams(current)%eam_F_rho    = eam_F_rho
169  
170 +    ! Build array of r values
171 +    do j = 1, eam_nr
172 +       rvals(j) = real(j-1,kind=dp) * eam_dr
173 +    end do
174 +    
175 +    ! Build array of rho values
176 +    do j = 1, eam_nrho
177 +       rhovals(j) = real(j-1,kind=dp) * eam_drho
178 +    end do
179 +
180 +    ! convert from eV to kcal / mol:
181 +    do j = 1, eam_nrho
182 +       eam_F_rho(j) = eam_F_rho(j) * 23.06054E0_DP
183 +    end do
184 +    
185 +    ! precompute the pair potential and get it into kcal / mol:
186 +    eam_phi_r(1) = 0.0E0_DP
187 +    do j = 2, eam_nr
188 +       eam_phi_r(j) = 331.999296E0_DP * (eam_Z_r(j)**2) / rvals(j)
189 +    enddo
190 +
191 +    call newSpline(EAMList%EAMParams(current)%rho, rvals, eam_rho_r, .true.)
192 +    call newSpline(EAMList%EAMParams(current)%Z,   rvals, eam_Z_r, .true.)
193 +    call newSpline(EAMList%EAMParams(current)%F, rhovals, eam_F_rho, .true.)
194 +    call newSpline(EAMList%EAMParams(current)%phi, rvals, eam_phi_r, .true.)
195    end subroutine newEAMtype
196  
197  
# Line 217 | Line 209 | contains
209  
210      eamList%n_eam_types = 0
211      eamList%currentAddition = 0
220 –
212    end subroutine destroyEAMtypes
213  
214    function getEAMCut(atomID) result(cutValue)
# Line 227 | Line 218 | contains
218      
219      eamID = EAMList%atidToEAMType(atomID)
220      cutValue = EAMList%EAMParams(eamID)%eam_rcut
230 –
221    end function getEAMCut
222  
223    subroutine init_EAM_FF(status)
224      integer :: status
225      integer :: i,j
226      real(kind=dp) :: current_rcut_max
227 + #ifdef IS_MPI
228 +    integer :: nAtomsInRow
229 +    integer :: nAtomsInCol
230 + #endif
231      integer :: alloc_stat
232      integer :: number_r, number_rho
233  
240 –
234      status = 0
235      if (EAMList%currentAddition == 0) then
236         call handleError("init_EAM_FF","No members in EAMList")
237         status = -1
238         return
239      end if
240 <
248 <
249 <    do i = 1, EAMList%currentAddition
250 <
251 <       ! Build array of r values
252 <
253 <       do j = 1,EAMList%EAMParams(i)%eam_nr
254 <          EAMList%EAMParams(i)%eam_rvals(j) = &
255 <               real(j-1,kind=dp)* &
256 <               EAMList%EAMParams(i)%eam_dr
257 <       end do
258 <       ! Build array of rho values
259 <       do j = 1,EAMList%EAMParams(i)%eam_nrho
260 <          EAMList%EAMParams(i)%eam_rhovals(j) = &
261 <               real(j-1,kind=dp)* &
262 <               EAMList%EAMParams(i)%eam_drho
263 <       end do
264 <       ! convert from eV to kcal / mol:
265 <       EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP
266 <
267 <       ! precompute the pair potential and get it into kcal / mol:
268 <       EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP
269 <       do j = 2, EAMList%EAMParams(i)%eam_nr
270 <          EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j)
271 <          EAMList%EAMParams(i)%eam_phi_r(j) =  EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP
272 <       enddo
273 <    end do
274 <
275 <
276 <    do i = 1,  EAMList%currentAddition
277 <       number_r   = EAMList%EAMParams(i)%eam_nr
278 <       number_rho = EAMList%EAMParams(i)%eam_nrho
279 <
280 <       call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
281 <            EAMList%EAMParams(i)%eam_rho_r, &
282 <            EAMList%EAMParams(i)%eam_rho_r_pp, &
283 <            0.0E0_DP, 0.0E0_DP, 'N')
284 <       call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
285 <            EAMList%EAMParams(i)%eam_Z_r, &
286 <            EAMList%EAMParams(i)%eam_Z_r_pp, &
287 <            0.0E0_DP, 0.0E0_DP, 'N')
288 <       call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, &
289 <            EAMList%EAMParams(i)%eam_F_rho, &
290 <            EAMList%EAMParams(i)%eam_F_rho_pp, &
291 <            0.0E0_DP, 0.0E0_DP, 'N')
292 <       call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
293 <            EAMList%EAMParams(i)%eam_phi_r, &
294 <            EAMList%EAMParams(i)%eam_phi_r_pp, &
295 <            0.0E0_DP, 0.0E0_DP, 'N')
296 <    enddo
297 <
298 <    !       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
299 <    !! find the smallest rcut for any eam atype
300 <    !       do i = 2, EAMList%currentAddition
301 <    !          current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut)
302 <    !       end do
303 <
304 <    !       EAM_rcut = current_rcut_max
305 <    !       EAM_rcut_orig = current_rcut_max
306 <    !       do i = 1, EAMList%currentAddition
307 <    !          EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i
308 <    !       end do
240 >    
241      !! Allocate arrays for force calculation
242 <
311 <    call allocateEAM(alloc_stat)
312 <    if (alloc_stat /= 0 ) then
313 <       write(*,*) "allocateEAM failed"
314 <       status = -1
315 <       return
316 <    endif
317 <
318 <  end subroutine init_EAM_FF
319 <
320 <  !! routine checks to see if array is allocated, deallocates array if allocated
321 <  !! and then creates the array to the required size
322 <  subroutine allocateEAM(status)
323 <    integer, intent(out) :: status
324 <
242 >    
243   #ifdef IS_MPI
326 –    integer :: nAtomsInRow
327 –    integer :: nAtomsInCol
328 – #endif
329 –    integer :: alloc_stat
330 –
331 –
332 –    status = 0
333 – #ifdef IS_MPI
244      nAtomsInRow = getNatomsInRow(plan_atom_row)
245      nAtomsInCol = getNatomsInCol(plan_atom_col)
246   #endif
# Line 341 | Line 251 | contains
251         status = -1
252         return
253      end if
254 +
255      if (allocated(rho)) deallocate(rho)
256      allocate(rho(nlocal),stat=alloc_stat)
257      if (alloc_stat /= 0) then
# Line 355 | Line 266 | contains
266         return
267      end if
268  
358 –    if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho)
359 –    allocate(d2frhodrhodrho(nlocal),stat=alloc_stat)
360 –    if (alloc_stat /= 0) then
361 –       status = -1
362 –       return
363 –    end if
364 –
269   #ifdef IS_MPI
270  
271      if (allocated(rho_tmp)) deallocate(rho_tmp)
# Line 371 | Line 275 | contains
275         return
276      end if
277  
374 –
278      if (allocated(frho_row)) deallocate(frho_row)
279      allocate(frho_row(nAtomsInRow),stat=alloc_stat)
280      if (alloc_stat /= 0) then
# Line 390 | Line 293 | contains
293         status = -1
294         return
295      end if
393 –    if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row)
394 –    allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat)
395 –    if (alloc_stat /= 0) then
396 –       status = -1
397 –       return
398 –    end if
296  
400 –
297      ! Now do column arrays
298  
299      if (allocated(frho_col)) deallocate(frho_col)
# Line 418 | Line 314 | contains
314         status = -1
315         return
316      end if
421 –    if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col)
422 –    allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat)
423 –    if (alloc_stat /= 0) then
424 –       status = -1
425 –       return
426 –    end if
317  
318   #endif
319  
320 <  end subroutine allocateEAM
320 >  end subroutine init_EAM_FF
321  
322 <  !! C sets rcut to be the largest cutoff of any atype
433 <  !! present in this simulation. Doesn't include all atypes
434 <  !! sim knows about, just those in the simulation.
435 <  subroutine setCutoffEAM(rcut, status)
322 >  subroutine setCutoffEAM(rcut)
323      real(kind=dp) :: rcut
437 –    integer :: status
438 –    status = 0
439 –
324      EAM_rcut = rcut
441 –
325    end subroutine setCutoffEAM
326  
444 –
445 –
327    subroutine clean_EAM()
328  
329      ! clean non-IS_MPI first
# Line 461 | Line 342 | contains
342   #endif
343    end subroutine clean_EAM
344  
464 –
465 –
466 –  subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat)
467 –    integer, intent(in)          :: eam_n_rho
468 –    integer, intent(in)          :: eam_n_r
469 –    type (EAMType)               :: thisEAMType
470 –    integer, optional   :: stat
471 –    integer             :: alloc_stat
472 –
473 –
474 –
475 –    if (present(stat)) stat = 0
476 –
477 –    allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat)  
478 –    if (alloc_stat /= 0 ) then
479 –       if (present(stat)) stat = -1
480 –       return
481 –    end if
482 –    allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat)  
483 –    if (alloc_stat /= 0 ) then
484 –       if (present(stat)) stat = -1
485 –       return
486 –    end if
487 –    allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat)  
488 –    if (alloc_stat /= 0 ) then
489 –       if (present(stat)) stat = -1
490 –       return
491 –    end if
492 –    allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat)        
493 –    if (alloc_stat /= 0 ) then
494 –       if (present(stat)) stat = -1
495 –       return
496 –    end if
497 –    allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat)      
498 –    if (alloc_stat /= 0 ) then
499 –       if (present(stat)) stat = -1
500 –       return
501 –    end if
502 –    allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat)      
503 –    if (alloc_stat /= 0 ) then
504 –       if (present(stat)) stat = -1
505 –       return
506 –    end if
507 –    allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat)  
508 –    if (alloc_stat /= 0 ) then
509 –       if (present(stat)) stat = -1
510 –       return
511 –    end if
512 –    allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat)  
513 –    if (alloc_stat /= 0 ) then
514 –       if (present(stat)) stat = -1
515 –       return
516 –    end if
517 –    allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat)  
518 –    if (alloc_stat /= 0 ) then
519 –       if (present(stat)) stat = -1
520 –       return
521 –    end if
522 –    allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat)
523 –    if (alloc_stat /= 0 ) then
524 –       if (present(stat)) stat = -1
525 –       return
526 –    end if
527 –
528 –
529 –  end subroutine allocate_EAMType
530 –
531 –
345    subroutine deallocate_EAMType(thisEAMType)
346      type (EAMtype), pointer :: thisEAMType
347  
348 <    ! free Arrays in reverse order of allocation...
349 <    if(associated(thisEAMType%eam_phi_r_pp)) deallocate(thisEAMType%eam_phi_r_pp)      
350 <    if(associated(thisEAMType%eam_rho_r_pp)) deallocate(thisEAMType%eam_rho_r_pp)  
351 <    if(associated(thisEAMType%eam_Z_r_pp)) deallocate(thisEAMType%eam_Z_r_pp)  
539 <    if(associated(thisEAMType%eam_F_rho_pp)) deallocate(thisEAMType%eam_F_rho_pp)  
540 <    if(associated(thisEAMType%eam_phi_r)) deallocate(thisEAMType%eam_phi_r)      
541 <    if(associated(thisEAMType%eam_rho_r)) deallocate(thisEAMType%eam_rho_r)      
542 <    if(associated(thisEAMType%eam_Z_r)) deallocate(thisEAMType%eam_Z_r)  
543 <    if(associated(thisEAMType%eam_F_rho)) deallocate(thisEAMType%eam_F_rho)
544 <    if(associated(thisEAMType%eam_rhovals)) deallocate(thisEAMType%eam_rhovals)
545 <    if(associated(thisEAMType%eam_rvals)) deallocate(thisEAMType%eam_rvals)
348 >    call deleteSpline(thisEAMType%F)
349 >    call deleteSpline(thisEAMType%rho)
350 >    call deleteSpline(thisEAMType%phi)
351 >    call deleteSpline(thisEAMType%Z)
352  
353    end subroutine deallocate_EAMType
354  
355    !! Calculates rho_r
356    subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq)
357 <    integer :: atom1,atom2
357 >    integer :: atom1, atom2
358      real(kind = dp), dimension(3) :: d
359      real(kind = dp), intent(inout)               :: r
360      real(kind = dp), intent(inout)               :: rijsq
# Line 556 | Line 362 | contains
362      real(kind = dp) :: rho_i_at_j
363      ! value of electron density rho do to atom j at atom i
364      real(kind = dp) :: rho_j_at_i
559 –
560 –    ! we don't use the derivatives, dummy variables
561 –    real( kind = dp) :: drho,d2rho
365      integer :: eam_err
366 +    
367 +    integer :: atid1, atid2 ! Global atid    
368 +    integer :: myid_atom1 ! EAM atid
369 +    integer :: myid_atom2
370  
564 –    integer :: myid_atom1
565 –    integer :: myid_atom2
566 –
371      ! check to see if we need to be cleaned at the start of a force loop
372  
569 –
570 –
571 –
373   #ifdef IS_MPI
374 <    myid_atom1 = atid_Row(atom1)
375 <    myid_atom2 = atid_Col(atom2)
374 >    Atid1 = Atid_row(Atom1)
375 >    Atid2 = Atid_col(Atom2)
376   #else
377 <    myid_atom1 = atid(atom1)
378 <    myid_atom2 = atid(atom2)
377 >    Atid1 = Atid(Atom1)
378 >    Atid2 = Atid(Atom2)
379   #endif
380  
381 +    Myid_atom1 = Eamlist%atidtoeamtype(Atid1)
382 +    Myid_atom2 = Eamlist%atidtoeamtype(Atid2)
383 +
384      if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
385  
386 +       call lookupEAMSpline(EAMList%EAMParams(myid_atom1)%rho, r, &
387 +            rho_i_at_j)
388  
583 –
584 –       call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, &
585 –            EAMList%EAMParams(myid_atom1)%eam_rvals, &
586 –            EAMList%EAMParams(myid_atom1)%eam_rho_r, &
587 –            EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, &
588 –            r, rho_i_at_j,drho,d2rho)
589 –
590 –
591 –
389   #ifdef  IS_MPI
390         rho_col(atom2) = rho_col(atom2) + rho_i_at_j
391   #else
392         rho(atom2) = rho(atom2) + rho_i_at_j
393   #endif
597 –       !       write(*,*) atom1,atom2,r,rho_i_at_j
394      endif
395  
396      if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
601 –       call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, &
602 –            EAMList%EAMParams(myid_atom2)%eam_rvals, &
603 –            EAMList%EAMParams(myid_atom2)%eam_rho_r, &
604 –            EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, &
605 –            r, rho_j_at_i,drho,d2rho)
397  
398 +       call lookupEAMSpline(EAMList%EAMParams(myid_atom2)%rho, r, &
399 +            rho_j_at_i)
400  
608 –
609 –
401   #ifdef  IS_MPI
402         rho_row(atom1) = rho_row(atom1) + rho_j_at_i
403   #else
404         rho(atom1) = rho(atom1) + rho_j_at_i
405   #endif
406      endif
616 –
617 –
618 –
619 –
620 –
621 –
407    end subroutine calc_eam_prepair_rho
623 –
624 –
408  
409  
410    !! Calculate the functional F(rho) for all local atoms
411 <  subroutine calc_eam_preforce_Frho(nlocal,pot)
411 >  subroutine calc_eam_preforce_Frho(nlocal, pot)
412      integer :: nlocal
413      real(kind=dp) :: pot
414 <    integer :: i,j
414 >    integer :: i, j
415      integer :: atom
416 <    real(kind=dp) :: U,U1,U2
416 >    real(kind=dp) :: U,U1
417      integer :: atype1
418 <    integer :: me
636 <    integer :: n_rho_points
418 >    integer :: me, atid1
419  
638 –
420      cleanme = .true.
421 <    !! Scatter the electron density from  pre-pair calculation back to local atoms
421 >    !! Scatter the electron density from  pre-pair calculation back to
422 >    !! local atoms
423   #ifdef IS_MPI
424      call scatter(rho_row,rho,plan_atom_row,eam_err)
425      if (eam_err /= 0 ) then
# Line 653 | Line 435 | contains
435      rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal)
436   #endif
437  
656 –
657 –
438      !! Calculate F(rho) and derivative
439      do atom = 1, nlocal
440 <       me = atid(atom)
441 <       n_rho_points = EAMList%EAMParams(me)%eam_nrho
662 <       !  Check to see that the density is not greater than the larges rho we have calculated
663 <       if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then
664 <          call eam_splint(n_rho_points, &
665 <               EAMList%EAMParams(me)%eam_rhovals, &
666 <               EAMList%EAMParams(me)%eam_f_rho, &
667 <               EAMList%EAMParams(me)%eam_f_rho_pp, &
668 <               rho(atom), & ! Actual Rho
669 <               u, u1, u2)
670 <       else
671 <          ! Calculate F(rho with the largest available rho value
672 <          call eam_splint(n_rho_points, &
673 <               EAMList%EAMParams(me)%eam_rhovals, &
674 <               EAMList%EAMParams(me)%eam_f_rho, &
675 <               EAMList%EAMParams(me)%eam_f_rho_pp, &
676 <               EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho
677 <               u,u1,u2)
678 <       end if
440 >       atid1 = atid(atom)
441 >       me = eamList%atidToEAMtype(atid1)
442  
443 <
443 >       call lookupEAMSpline1d(EAMList%EAMParams(me)%F, rho(atom), &
444 >            u, u1)
445 >      
446         frho(atom) = u
447         dfrhodrho(atom) = u1
683 –       d2frhodrhodrho(atom) = u2
448         pot = pot + u
449  
450      enddo
451  
688 –
689 –
452   #ifdef IS_MPI
453      !! communicate f(rho) and derivatives back into row and column arrays
454      call gather(frho,frho_row,plan_atom_row, eam_err)
# Line 705 | Line 467 | contains
467      if (eam_err /=  0) then
468         call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure")
469      endif
708 –
709 –
710 –
711 –
712 –
713 –    if (nmflag) then
714 –       call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row)
715 –       call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col)
716 –    endif
470   #endif
471  
472  
473    end subroutine calc_eam_preforce_Frho
474 <
722 <
723 <
724 <
474 >  
475    !! Does EAM pairwise Force calculation.  
476    subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
477         pot, f, do_pot)
# Line 735 | Line 485 | contains
485  
486      logical, intent(in) :: do_pot
487  
488 <    real( kind = dp ) :: drdx,drdy,drdz
489 <    real( kind = dp ) :: d2
490 <    real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr
491 <    real( kind = dp ) :: rha,drha,d2rha, dpha
742 <    real( kind = dp ) :: rhb,drhb,d2rhb, dphb
488 >    real( kind = dp ) :: drdx, drdy, drdz
489 >    real( kind = dp ) :: phab, pha, dvpdr
490 >    real( kind = dp ) :: rha, drha, dpha
491 >    real( kind = dp ) :: rhb, drhb, dphb
492      real( kind = dp ) :: dudr
493 <    real( kind = dp ) :: rci,rcj
494 <    real( kind = dp ) :: drhoidr,drhojdr
495 <    real( kind = dp ) :: d2rhoidrdr
496 <    real( kind = dp ) :: d2rhojdrdr
748 <    real( kind = dp ) :: Fx,Fy,Fz
749 <    real( kind = dp ) :: r,d2pha,phb,d2phb
493 >    real( kind = dp ) :: rci, rcj
494 >    real( kind = dp ) :: drhoidr, drhojdr
495 >    real( kind = dp ) :: Fx, Fy, Fz
496 >    real( kind = dp ) :: r, phb
497  
498 <    integer :: id1,id2
498 >    integer :: id1, id2
499      integer  :: mytype_atom1
500      integer  :: mytype_atom2
501 +    integer  :: atid1, atid2
502  
755 –    !Local Variables
756 –
757 –    ! write(*,*) "Frho: ", Frho(atom1)
758 –
503      phab = 0.0E0_DP
504      dvpdr = 0.0E0_DP
761 –    d2vpdrdr = 0.0E0_DP
505  
506      if (rij .lt. EAM_rcut) then
507  
508   #ifdef IS_MPI
509 <       mytype_atom1 = atid_row(atom1)
510 <       mytype_atom2 = atid_col(atom2)
509 >       atid1 = atid_row(atom1)
510 >       atid2 = atid_col(atom2)
511   #else
512 <       mytype_atom1 = atid(atom1)
513 <       mytype_atom2 = atid(atom2)
512 >       atid1 = atid(atom1)
513 >       atid2 = atid(atom2)
514   #endif
515 +
516 +       mytype_atom1 = EAMList%atidToEAMType(atid1)
517 +       mytype_atom2 = EAMList%atidTOEAMType(atid2)
518 +
519 +
520         ! get cutoff for atom 1
521         rci = EAMList%EAMParams(mytype_atom1)%eam_rcut
522         ! get type specific cutoff for atom 2
# Line 779 | Line 527 | contains
527         drdz = d(3)/rij
528  
529         if (rij.lt.rci) then
530 <          call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
531 <               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
532 <               EAMList%EAMParams(mytype_atom1)%eam_rho_r, &
533 <               EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, &
534 <               rij, rha,drha,d2rha)
535 <          !! Calculate Phi(r) for atom1.
536 <          call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
537 <               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
538 <               EAMList%EAMParams(mytype_atom1)%eam_phi_r, &
539 <               EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, &
540 <               rij, pha,dpha,d2pha)
530 >
531 >          ! Calculate rho and drho for atom1
532 >
533 >          call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%rho, &
534 >               rij, rha, drha)
535 >          
536 >          ! Calculate Phi(r) for atom1.
537 >          
538 >          call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%phi, &
539 >               rij, pha, dpha)
540 >
541         endif
542  
543         if (rij.lt.rcj) then      
796 –          ! Calculate rho,drho and d2rho for atom1
797 –          call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
798 –               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
799 –               EAMList%EAMParams(mytype_atom2)%eam_rho_r, &
800 –               EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, &
801 –               rij, rhb,drhb,d2rhb)
544  
545 <          !! Calculate Phi(r) for atom2.
546 <          call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
547 <               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
548 <               EAMList%EAMParams(mytype_atom2)%eam_phi_r, &
549 <               EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, &
550 <               rij, phb,dphb,d2phb)
545 >          ! Calculate rho and drho for atom2
546 >
547 >          call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%rho, &
548 >               rij, rhb, drhb)
549 >
550 >          ! Calculate Phi(r) for atom2.
551 >
552 >          call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%phi, &
553 >               rij, phb, dphb)
554 >
555         endif
556  
557         if (rij.lt.rci) then
558            phab = phab + 0.5E0_DP*(rhb/rha)*pha
559            dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + &
560                 pha*((drhb/rha) - (rhb*drha/rha/rha)))
815 –          d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + &
816 –               2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + &
817 –               pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + &
818 –               (2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha)))
561         endif
562  
563         if (rij.lt.rcj) then
564            phab = phab + 0.5E0_DP*(rha/rhb)*phb
565            dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + &
566                 phb*((drha/rhb) - (rha*drhb/rhb/rhb)))
825 –          d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + &
826 –               2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + &
827 –               phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + &
828 –               (2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb)))
567         endif
568  
569         drhoidr = drha
570         drhojdr = drhb
571  
834 –       d2rhoidrdr = d2rha
835 –       d2rhojdrdr = d2rhb
836 –
837 –
572   #ifdef IS_MPI
573         dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) &
574              + dvpdr
# Line 842 | Line 576 | contains
576   #else
577         dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) &
578              + dvpdr
845 –       ! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2)
579   #endif
580  
581         fx = dudr * drdx
# Line 852 | Line 585 | contains
585  
586   #ifdef IS_MPI
587         if (do_pot) then
588 <          pot_Row(atom1) = pot_Row(atom1) + phab*0.5
589 <          pot_Col(atom2) = pot_Col(atom2) + phab*0.5
588 >          pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5
589 >          pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5
590         end if
591  
592         f_Row(1,atom1) = f_Row(1,atom1) + fx
# Line 879 | Line 612 | contains
612   #endif
613  
614         vpair = vpair + phab
615 +
616   #ifdef IS_MPI
617         id1 = AtomRowToGlobal(atom1)
618         id2 = AtomColToGlobal(atom2)
# Line 894 | Line 628 | contains
628            fpair(3) = fpair(3) + fz
629  
630         endif
897 –
898 –       if (nmflag) then
899 –
900 –          drhoidr = drha
901 –          drhojdr = drhb
902 –          d2rhoidrdr = d2rha
903 –          d2rhojdrdr = d2rhb
904 –
905 – #ifdef IS_MPI
906 –          d2 = d2vpdrdr + &
907 –               d2rhoidrdr*dfrhodrho_col(atom2) + &
908 –               d2rhojdrdr*dfrhodrho_row(atom1) + &
909 –               drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + &
910 –               drhojdr*drhojdr*d2frhodrhodrho_row(atom1)
911 –
912 – #else
913 –
914 –          d2 = d2vpdrdr + &
915 –               d2rhoidrdr*dfrhodrho(atom2) + &
916 –               d2rhojdrdr*dfrhodrho(atom1) + &
917 –               drhoidr*drhoidr*d2frhodrhodrho(atom2) + &
918 –               drhojdr*drhojdr*d2frhodrhodrho(atom1)
919 – #endif
920 –       end if
921 –
631      endif
632    end subroutine do_eam_pair
633  
634 +  subroutine lookupEAMSpline(cs, xval, yval)
635 +    
636 +    implicit none
637  
638 <  subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y)
638 >    type (cubicSpline), intent(in) :: cs
639 >    real( kind = DP ), intent(in)  :: xval
640 >    real( kind = DP ), intent(out) :: yval
641 >    real( kind = DP ) ::  dx
642 >    integer :: i, j
643 >    !
644 >    !  Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains
645 >    !  or is nearest to xval.
646 >    
647 >    j = MAX(1, MIN(cs%n-1, idint((xval-cs%x(1)) * cs%dx_i) + 1))
648 >    
649 >    dx = xval - cs%x(j)
650 >    yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j)))
651 >    
652 >    return
653 >  end subroutine lookupEAMSpline
654  
655 <    integer :: atype, nx, j
656 <    real( kind = DP ), dimension(:) :: xa
657 <    real( kind = DP ), dimension(:) :: ya
931 <    real( kind = DP ), dimension(:) :: yppa
932 <    real( kind = DP ) :: x, y
933 <    real( kind = DP ) :: dy, d2y
934 <    real( kind = DP ) :: del, h, a, b, c, d
935 <    integer :: pp_arraySize
655 >  subroutine lookupEAMSpline1d(cs, xval, yval, dydx)
656 >    
657 >    implicit none
658  
659 +    type (cubicSpline), intent(in) :: cs
660 +    real( kind = DP ), intent(in)  :: xval
661 +    real( kind = DP ), intent(out) :: yval, dydx
662 +    real( kind = DP ) :: dx
663 +    integer :: i, j
664 +    
665 +    !  Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains
666 +    !  or is nearest to xval.
667  
938 –    ! this spline code assumes that the x points are equally spaced
939 –    ! do not attempt to use this code if they are not.
668  
669 +    j = MAX(1, MIN(cs%n-1, idint((xval-cs%x(1)) * cs%dx_i) + 1))
670 +    
671 +    dx = xval - cs%x(j)
672 +    yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j)))
673  
674 <    ! find the closest point with a value below our own:
675 <    j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
674 >    dydx = cs%b(j) + dx*(2.0d0 * cs%c(j) + 3.0d0 * dx * cs%d(j))
675 >      
676 >    return
677 >  end subroutine lookupEAMSpline1d
678  
945 –    ! check to make sure we're inside the spline range:
946 –    if ((j.gt.nx).or.(j.lt.1)) then
947 –       write(errMSG,*) "EAM_splint: x is outside bounds of spline: ",x,j
948 –       call handleError(routineName,errMSG)
949 –    endif
950 –    ! check to make sure we haven't screwed up the calculation of j:
951 –    if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then
952 –       if (j.ne.nx) then
953 –          write(errMSG,*) "EAM_splint:",x," x is outside bounding range"
954 –          call handleError(routineName,errMSG)
955 –       endif
956 –    endif
957 –
958 –    del = xa(j+1) - x
959 –    h = xa(j+1) - xa(j)
960 –
961 –    a = del / h
962 –    b = 1.0E0_DP - a
963 –    c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP
964 –    d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP
965 –
966 –    y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1)
967 –
968 –    dy = (ya(j+1)-ya(j))/h &
969 –         - (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
970 –         + (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
971 –
972 –
973 –    d2y = a*yppa(j) + b*yppa(j+1)
974 –
975 –
976 –  end subroutine eam_splint
977 –
978 –
979 –  subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary)
980 –
981 –
982 –    ! yp1 and ypn are the first derivatives of y at the two endpoints
983 –    ! if boundary is 'L' the lower derivative is used
984 –    ! if boundary is 'U' the upper derivative is used
985 –    ! if boundary is 'B' then both derivatives are used
986 –    ! if boundary is anything else, then both derivatives are assumed to be 0
987 –
988 –    integer :: nx, i, k, max_array_size
989 –
990 –    real( kind = DP ), dimension(:)        :: xa
991 –    real( kind = DP ), dimension(:)        :: ya
992 –    real( kind = DP ), dimension(:)        :: yppa
993 –    real( kind = DP ), dimension(size(xa)) :: u
994 –    real( kind = DP ) :: yp1,ypn,un,qn,sig,p
995 –    character(len=*) :: boundary
996 –
997 –    ! make sure the sizes match
998 –    if ((nx /= size(xa)) .or. (nx /= size(ya))) then
999 –       call handleWarning("EAM_SPLINE","Array size mismatch")
1000 –    end if
1001 –
1002 –    if ((boundary.eq.'l').or.(boundary.eq.'L').or. &
1003 –         (boundary.eq.'b').or.(boundary.eq.'B')) then
1004 –       yppa(1) = -0.5E0_DP
1005 –       u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-&
1006 –            ya(1))/(xa(2)-xa(1))-yp1)
1007 –    else
1008 –       yppa(1) = 0.0E0_DP
1009 –       u(1)  = 0.0E0_DP
1010 –    endif
1011 –
1012 –    do i = 2, nx - 1
1013 –       sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1))
1014 –       p = sig * yppa(i-1) + 2.0E0_DP
1015 –       yppa(i) = (sig - 1.0E0_DP) / p
1016 –       u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - &
1017 –            (ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ &
1018 –            (xa(i+1)-xa(i-1)) - sig * u(i-1))/p
1019 –    enddo
1020 –
1021 –    if ((boundary.eq.'u').or.(boundary.eq.'U').or. &
1022 –         (boundary.eq.'b').or.(boundary.eq.'B')) then
1023 –       qn = 0.5E0_DP
1024 –       un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* &
1025 –            (ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1)))
1026 –    else
1027 –       qn = 0.0E0_DP
1028 –       un = 0.0E0_DP
1029 –    endif
1030 –
1031 –    yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP)
1032 –
1033 –    do k = nx-1, 1, -1
1034 –       yppa(k)=yppa(k)*yppa(k+1)+u(k)
1035 –    enddo
1036 –
1037 –  end subroutine eam_spline
1038 –
679   end module eam

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