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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/eam.F90 (file contents):
Revision 1948 by gezelter, Fri Jan 14 20:31:16 2005 UTC vs.
Revision 2728 by chrisfen, Fri Apr 21 20:02:19 2006 UTC

# Line 44 | Line 44 | module eam
44    use force_globals
45    use status
46    use atype_module
47 <  use Vector_class
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 63 | Line 66 | module eam
66  
67    character(len = 200) :: errMsg
68    character(len=*), parameter :: RoutineName =  "EAM MODULE"
69 < !! Logical that determines if eam arrays should be zeroed
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  
88 <
102 < !! Arrays for MPI storage
88 >  !! Arrays for MPI storage
89   #ifdef IS_MPI
90    real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col
91    real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row
# 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
100       integer           :: n_eam_types = 0
101       integer           :: currentAddition = 0
102 <    
102 >
103       type (EAMtype), pointer  :: EAMParams(:) => null()
104 +     integer, pointer         :: atidToEAMType(:) => null()
105    end type EAMTypeList
106  
122 –
107    type (eamTypeList), save :: EAMList
108  
109    !! standard eam stuff  
# Line 132 | Line 116 | module eam
116    public :: calc_eam_prepair_rho
117    public :: calc_eam_preforce_Frho
118    public :: clean_EAM
119 +  public :: destroyEAMTypes
120 +  public :: getEAMCut
121 +  public :: lookupEAMSpline
122 +  public :: lookupEAMSpline1d
123  
124   contains
125  
138 –
126    subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,&
127 <       eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,&
141 <       eam_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
137 <    integer                                :: eam_ident
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
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  
162 –
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.
165 –  
150  
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., nAtypes, MatchList)
154 <       EAMList%n_eam_types = nAtypes
155 <       allocate(EAMList%EAMParams(nAtypes))
153 >       call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList)
154 >       EAMList%n_eam_types = nEAMtypes
155 >       allocate(EAMList%EAMParams(nEAMTypes))
156 >       nAtypes = getSize(atypes)
157 >       allocate(EAMList%atidToEAMType(nAtypes))
158      end if
159  
160      EAMList%currentAddition = EAMList%currentAddition + 1
161      current = EAMList%currentAddition
176 –    
162  
163 <    call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat)
164 <    if (alloc_stat /= 0) then
180 <       status = -1
181 <       return
182 <    end if
163 >    myATID =  getFirstMatchingElement(atypes, "c_ident", c_ident)
164 >    EAMList%atidToEAMType(myATID) = current
165  
166 <    ! this is a possible bug, we assume a correspondence between the vector atypes and
185 <    ! EAMAtypes
186 <      
187 <    EAMList%EAMParams(current)%eam_atype    = eam_ident
166 >    EAMList%EAMParams(current)%eam_atype    = c_ident
167      EAMList%EAMParams(current)%eam_lattice  = lattice_constant
189 –    EAMList%EAMParams(current)%eam_nrho     = eam_nrho
190 –    EAMList%EAMParams(current)%eam_drho     = eam_drho
191 –    EAMList%EAMParams(current)%eam_nr       = eam_nr
192 –    EAMList%EAMParams(current)%eam_dr       = eam_dr
168      EAMList%EAMParams(current)%eam_rcut     = rcut
169 <    EAMList%EAMParams(current)%eam_Z_r      = eam_Z_r
170 <    EAMList%EAMParams(current)%eam_rho_r    = eam_rho_r
171 <    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  
198 +  ! kills all eam types entered and sets simulation to uninitalized
199 +  subroutine destroyEAMtypes()
200 +    integer :: i
201 +    type(EAMType), pointer :: tempEAMType=>null()
202  
203 +    do i = 1, EAMList%n_eam_types
204 +       tempEAMType => eamList%EAMParams(i)
205 +       call deallocate_EAMType(tempEAMType)
206 +    end do
207 +    if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams)
208 +    eamList%EAMParams => null()
209 +
210 +    eamList%n_eam_types = 0
211 +    eamList%currentAddition = 0
212 +  end subroutine destroyEAMtypes
213 +
214 +  function getEAMCut(atomID) result(cutValue)
215 +    integer, intent(in) :: atomID
216 +    integer :: eamID
217 +    real(kind=dp) :: cutValue
218 +    
219 +    eamID = EAMList%atidToEAMType(atomID)
220 +    cutValue = EAMList%EAMParams(eamID)%eam_rcut
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  
209 –
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
216 –
217 –
218 –       do i = 1, EAMList%currentAddition
219 –
220 – ! Build array of r values
221 –
222 –          do j = 1,EAMList%EAMParams(i)%eam_nr
223 –             EAMList%EAMParams(i)%eam_rvals(j) = &
224 –                  real(j-1,kind=dp)* &
225 –                  EAMList%EAMParams(i)%eam_dr
226 –              end do
227 – ! Build array of rho values
228 –          do j = 1,EAMList%EAMParams(i)%eam_nrho
229 –             EAMList%EAMParams(i)%eam_rhovals(j) = &
230 –                  real(j-1,kind=dp)* &
231 –                  EAMList%EAMParams(i)%eam_drho
232 –          end do
233 –          ! convert from eV to kcal / mol:
234 –          EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP
235 –
236 –          ! precompute the pair potential and get it into kcal / mol:
237 –          EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP
238 –          do j = 2, EAMList%EAMParams(i)%eam_nr
239 –             EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j)
240 –             EAMList%EAMParams(i)%eam_phi_r(j) =  EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP
241 –          enddo
242 –       end do
243 –      
244 –
245 –       do i = 1,  EAMList%currentAddition
246 –          number_r   = EAMList%EAMParams(i)%eam_nr
247 –          number_rho = EAMList%EAMParams(i)%eam_nrho
248 –          
249 –          call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
250 –               EAMList%EAMParams(i)%eam_rho_r, &
251 –               EAMList%EAMParams(i)%eam_rho_r_pp, &
252 –               0.0E0_DP, 0.0E0_DP, 'N')
253 –          call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
254 –               EAMList%EAMParams(i)%eam_Z_r, &
255 –               EAMList%EAMParams(i)%eam_Z_r_pp, &
256 –               0.0E0_DP, 0.0E0_DP, 'N')
257 –          call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, &
258 –               EAMList%EAMParams(i)%eam_F_rho, &
259 –               EAMList%EAMParams(i)%eam_F_rho_pp, &
260 –               0.0E0_DP, 0.0E0_DP, 'N')
261 –          call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
262 –               EAMList%EAMParams(i)%eam_phi_r, &
263 –               EAMList%EAMParams(i)%eam_phi_r_pp, &
264 –               0.0E0_DP, 0.0E0_DP, 'N')
265 –       enddo
266 –
267 – !       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
268 –       !! find the smallest rcut for any eam atype
269 – !       do i = 2, EAMList%currentAddition
270 – !          current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut)
271 – !       end do
272 –
273 – !       EAM_rcut = current_rcut_max
274 – !       EAM_rcut_orig = current_rcut_max
275 – !       do i = 1, EAMList%currentAddition
276 – !          EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i
277 – !       end do
278 –       !! Allocate arrays for force calculation
279 –      
280 –       call allocateEAM(alloc_stat)
281 –       if (alloc_stat /= 0 ) then
282 –          write(*,*) "allocateEAM failed"
283 –          status = -1
284 –          return
285 –       endif
240      
241 <  end subroutine init_EAM_FF
242 <
289 < !! routine checks to see if array is allocated, deallocates array if allocated
290 < !! and then creates the array to the required size
291 <  subroutine allocateEAM(status)
292 <    integer, intent(out) :: status
293 <
294 < #ifdef IS_MPI
295 <    integer :: nAtomsInRow
296 <    integer :: nAtomsInCol
297 < #endif
298 <    integer :: alloc_stat
299 <
300 <
301 <    status = 0
241 >    !! Allocate arrays for force calculation
242 >    
243   #ifdef IS_MPI
244      nAtomsInRow = getNatomsInRow(plan_atom_row)
245      nAtomsInCol = getNatomsInCol(plan_atom_col)
# Line 310 | 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 324 | Line 266 | contains
266         return
267      end if
268  
327 –    if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho)
328 –    allocate(d2frhodrhodrho(nlocal),stat=alloc_stat)
329 –    if (alloc_stat /= 0) then
330 –       status = -1
331 –       return
332 –    end if
333 –    
269   #ifdef IS_MPI
270  
271      if (allocated(rho_tmp)) deallocate(rho_tmp)
# Line 340 | Line 275 | contains
275         return
276      end if
277  
343 –
278      if (allocated(frho_row)) deallocate(frho_row)
279      allocate(frho_row(nAtomsInRow),stat=alloc_stat)
280      if (alloc_stat /= 0) then
# Line 359 | Line 293 | contains
293         status = -1
294         return
295      end if
362 –    if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row)
363 –    allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat)
364 –    if (alloc_stat /= 0) then
365 –       status = -1
366 –       return
367 –    end if
296  
297 +    ! Now do column arrays
298  
370 – ! Now do column arrays
371 –
299      if (allocated(frho_col)) deallocate(frho_col)
300      allocate(frho_col(nAtomsInCol),stat=alloc_stat)
301      if (alloc_stat /= 0) then
# Line 387 | Line 314 | contains
314         status = -1
315         return
316      end if
317 <    if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col)
391 <    allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat)
392 <    if (alloc_stat /= 0) then
393 <       status = -1
394 <       return
395 <    end if
396 <  
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
402 < !! present in this simulation. Doesn't include all atypes
403 < !! sim knows about, just those in the simulation.
404 <  subroutine setCutoffEAM(rcut, status)
322 >  subroutine setCutoffEAM(rcut)
323      real(kind=dp) :: rcut
406 –    integer :: status
407 –    status = 0
408 –
324      EAM_rcut = rcut
410 –
325    end subroutine setCutoffEAM
326  
413 –
414 –
327    subroutine clean_EAM()
328 <  
329 <   ! clean non-IS_MPI first
328 >
329 >    ! clean non-IS_MPI first
330      frho = 0.0_dp
331      rho  = 0.0_dp
332      dfrhodrho = 0.0_dp
333 < ! clean MPI if needed
333 >    ! clean MPI if needed
334   #ifdef IS_MPI
335      frho_row = 0.0_dp
336      frho_col = 0.0_dp
# Line 430 | Line 342 | contains
342   #endif
343    end subroutine clean_EAM
344  
433 –
434 –
435 –  subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat)
436 –    integer, intent(in)          :: eam_n_rho
437 –    integer, intent(in)          :: eam_n_r
438 –    type (EAMType)               :: thisEAMType
439 –    integer, optional   :: stat
440 –    integer             :: alloc_stat
441 –
442 –
443 –
444 –    if (present(stat)) stat = 0
445 –    
446 –    allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat)  
447 –    if (alloc_stat /= 0 ) then
448 –       if (present(stat)) stat = -1
449 –       return
450 –    end if
451 –    allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat)  
452 –    if (alloc_stat /= 0 ) then
453 –       if (present(stat)) stat = -1
454 –       return
455 –    end if
456 –    allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat)  
457 –    if (alloc_stat /= 0 ) then
458 –       if (present(stat)) stat = -1
459 –       return
460 –    end if
461 –    allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat)        
462 –    if (alloc_stat /= 0 ) then
463 –       if (present(stat)) stat = -1
464 –       return
465 –    end if
466 –    allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat)      
467 –    if (alloc_stat /= 0 ) then
468 –       if (present(stat)) stat = -1
469 –       return
470 –    end if
471 –    allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat)      
472 –    if (alloc_stat /= 0 ) then
473 –       if (present(stat)) stat = -1
474 –       return
475 –    end if
476 –    allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat)  
477 –    if (alloc_stat /= 0 ) then
478 –       if (present(stat)) stat = -1
479 –       return
480 –    end if
481 –    allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat)  
482 –    if (alloc_stat /= 0 ) then
483 –       if (present(stat)) stat = -1
484 –       return
485 –    end if
486 –    allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat)  
487 –    if (alloc_stat /= 0 ) then
488 –       if (present(stat)) stat = -1
489 –       return
490 –    end if
491 –    allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat)
492 –    if (alloc_stat /= 0 ) then
493 –       if (present(stat)) stat = -1
494 –       return
495 –    end if
496 –      
497 –
498 –  end subroutine allocate_EAMType
499 –
500 –
345    subroutine deallocate_EAMType(thisEAMType)
346      type (EAMtype), pointer :: thisEAMType
347  
348 <    ! free Arrays in reverse order of allocation...
349 <    deallocate(thisEAMType%eam_phi_r_pp)      
350 <    deallocate(thisEAMType%eam_rho_r_pp)  
351 <    deallocate(thisEAMType%eam_Z_r_pp)  
352 <    deallocate(thisEAMType%eam_F_rho_pp)  
509 <    deallocate(thisEAMType%eam_phi_r)      
510 <    deallocate(thisEAMType%eam_rho_r)      
511 <    deallocate(thisEAMType%eam_Z_r)  
512 <    deallocate(thisEAMType%eam_F_rho)
513 <    deallocate(thisEAMType%eam_rhovals)
514 <    deallocate(thisEAMType%eam_rvals)
515 <  
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
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 525 | 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
528 –
529 –    ! we don't use the derivatives, dummy variables
530 –    real( kind = dp) :: drho,d2rho
365      integer :: eam_err
366 <  
367 <    integer :: myid_atom1
368 <    integer :: myid_atom2
366 >    
367 >    integer :: atid1, atid2 ! Global atid    
368 >    integer :: myid_atom1 ! EAM atid
369 >    integer :: myid_atom2
370  
371 < ! check to see if we need to be cleaned at the start of a force loop
537 <      
371 >    ! check to see if we need to be cleaned at the start of a force loop
372  
539 –
540 –
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  
552 –
553 –       call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, &
554 –            EAMList%EAMParams(myid_atom1)%eam_rvals, &
555 –            EAMList%EAMParams(myid_atom1)%eam_rho_r, &
556 –            EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, &
557 –            r, rho_i_at_j,drho,d2rho)
558 –
559 –
560 –      
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
394 < !       write(*,*) atom1,atom2,r,rho_i_at_j
567 <       endif
394 >    endif
395  
396 <       if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
570 <          call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, &
571 <               EAMList%EAMParams(myid_atom2)%eam_rvals, &
572 <               EAMList%EAMParams(myid_atom2)%eam_rho_r, &
573 <               EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, &
574 <               r, rho_j_at_i,drho,d2rho)
396 >    if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
397  
398 <    
399 <      
400 <      
398 >       call lookupEAMSpline(EAMList%EAMParams(myid_atom2)%rho, r, &
399 >            rho_j_at_i)
400 >
401   #ifdef  IS_MPI
402 <          rho_row(atom1) = rho_row(atom1) + rho_j_at_i
402 >       rho_row(atom1) = rho_row(atom1) + rho_j_at_i
403   #else
404 <          rho(atom1) = rho(atom1) + rho_j_at_i
404 >       rho(atom1) = rho(atom1) + rho_j_at_i
405   #endif
406 <       endif
585 <
586 <
587 <
588 <
589 <
590 <
406 >    endif
407    end subroutine calc_eam_prepair_rho
408  
409  
594 –
595 –
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
605 <    integer :: n_rho_points
418 >    integer :: me, atid1
419  
607 –  
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
426 <      write(errMsg,*) " Error scattering rho_row into rho"
427 <      call handleError(RoutineName,errMesg)
428 <   endif      
426 >       write(errMsg,*) " Error scattering rho_row into rho"
427 >       call handleError(RoutineName,errMesg)
428 >    endif
429      call scatter(rho_col,rho_tmp,plan_atom_col,eam_err)
430      if (eam_err /= 0 ) then
431 <      write(errMsg,*) " Error scattering rho_col into rho"
432 <      call handleError(RoutineName,errMesg)
433 <   endif
431 >       write(errMsg,*) " Error scattering rho_col into rho"
432 >       call handleError(RoutineName,errMesg)
433 >    endif
434  
435 <      rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal)
435 >    rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal)
436   #endif
437  
438 <
626 <
627 < !! Calculate F(rho) and derivative
438 >    !! Calculate F(rho) and derivative
439      do atom = 1, nlocal
440 <       me = atid(atom)
441 <       n_rho_points = EAMList%EAMParams(me)%eam_nrho
631 <       !  Check to see that the density is not greater than the larges rho we have calculated
632 <       if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then
633 <          call eam_splint(n_rho_points, &
634 <               EAMList%EAMParams(me)%eam_rhovals, &
635 <               EAMList%EAMParams(me)%eam_f_rho, &
636 <               EAMList%EAMParams(me)%eam_f_rho_pp, &
637 <               rho(atom), & ! Actual Rho
638 <               u, u1, u2)
639 <       else
640 <          ! Calculate F(rho with the largest available rho value
641 <          call eam_splint(n_rho_points, &
642 <               EAMList%EAMParams(me)%eam_rhovals, &
643 <               EAMList%EAMParams(me)%eam_f_rho, &
644 <               EAMList%EAMParams(me)%eam_f_rho_pp, &
645 <               EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho
646 <               u,u1,u2)
647 <       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
652 –       d2frhodrhodrho(atom) = u2
448         pot = pot + u
449  
450      enddo
451  
657 –  
658 –
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 674 | Line 467 | contains
467      if (eam_err /=  0) then
468         call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure")
469      endif
677 –
678 –
679 –
680 –
681 –
682 –    if (nmflag) then
683 –       call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row)
684 –       call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col)
685 –    endif
470   #endif
471  
688 –  
689 –  end subroutine calc_eam_preforce_Frho
472  
473 <
474 <
693 <
473 >  end subroutine calc_eam_preforce_Frho
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 703 | Line 484 | contains
484      real( kind = dp ), intent(inout), dimension(3) :: fpair
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
711 <    real( kind = dp ) :: rhb,drhb,d2rhb, dphb
487 >
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
717 <    real( kind = dp ) :: Fx,Fy,Fz
718 <    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  
724 – !Local Variables
725 –    
726 –   ! write(*,*) "Frho: ", Frho(atom1)
727 –
503      phab = 0.0E0_DP
504      dvpdr = 0.0E0_DP
730 –    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
523         rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut
524 <      
524 >
525         drdx = d(1)/rij
526         drdy = d(2)/rij
527         drdz = d(3)/rij
528 <      
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      
544 <          ! Calculate rho,drho and d2rho for atom1
545 <          call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
546 <               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
547 <               EAMList%EAMParams(mytype_atom2)%eam_rho_r, &
548 <               EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, &
549 <               rij, rhb,drhb,d2rhb)
550 <          
551 <          !! Calculate Phi(r) for atom2.
552 <          call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
553 <               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
554 <               EAMList%EAMParams(mytype_atom2)%eam_phi_r, &
776 <               EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, &
777 <               rij, phb,dphb,d2phb)
544 >
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)))
784 –          d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + &
785 –               2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + &
786 –               pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + &
787 –               (2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha)))
561         endif
562 <      
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)))
794 –          d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + &
795 –               2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + &
796 –               phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + &
797 –               (2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb)))
567         endif
568 <      
568 >
569         drhoidr = drha
570         drhojdr = drhb
571  
803 –       d2rhoidrdr = d2rha
804 –       d2rhojdrdr = d2rhb
805 –
806 –
572   #ifdef IS_MPI
573         dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) &
574              + dvpdr
# Line 811 | Line 576 | contains
576   #else
577         dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) &
578              + dvpdr
814 –      ! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2)
579   #endif
580  
581         fx = dudr * drdx
# Line 821 | 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
593         f_Row(2,atom1) = f_Row(2,atom1) + fy
594         f_Row(3,atom1) = f_Row(3,atom1) + fz
595 <      
595 >
596         f_Col(1,atom2) = f_Col(1,atom2) - fx
597         f_Col(2,atom2) = f_Col(2,atom2) - fy
598         f_Col(3,atom2) = f_Col(3,atom2) - fz
# Line 841 | Line 605 | contains
605         f(1,atom1) = f(1,atom1) + fx
606         f(2,atom1) = f(2,atom1) + fy
607         f(3,atom1) = f(3,atom1) + fz
608 <      
608 >
609         f(1,atom2) = f(1,atom2) - fx
610         f(2,atom2) = f(2,atom2) - fy
611         f(3,atom2) = f(3,atom2) - fz
612   #endif
613 <      
613 >
614         vpair = vpair + phab
615 +
616   #ifdef IS_MPI
617         id1 = AtomRowToGlobal(atom1)
618         id2 = AtomColToGlobal(atom2)
# Line 855 | Line 620 | contains
620         id1 = atom1
621         id2 = atom2
622   #endif
623 <      
623 >
624         if (molMembershipList(id1) .ne. molMembershipList(id2)) then
625 <          
625 >
626            fpair(1) = fpair(1) + fx
627            fpair(2) = fpair(2) + fy
628            fpair(3) = fpair(3) + fz
864 –          
865 –       endif
866 –    
867 –       if (nmflag) then
629  
869 –          drhoidr = drha
870 –          drhojdr = drhb
871 –          d2rhoidrdr = d2rha
872 –          d2rhojdrdr = d2rhb
873 –
874 – #ifdef IS_MPI
875 –          d2 = d2vpdrdr + &
876 –               d2rhoidrdr*dfrhodrho_col(atom2) + &
877 –               d2rhojdrdr*dfrhodrho_row(atom1) + &
878 –               drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + &
879 –               drhojdr*drhojdr*d2frhodrhodrho_row(atom1)
880 –              
881 – #else
882 –
883 –          d2 = d2vpdrdr + &
884 –               d2rhoidrdr*dfrhodrho(atom2) + &
885 –               d2rhojdrdr*dfrhodrho(atom1) + &
886 –               drhoidr*drhoidr*d2frhodrhodrho(atom2) + &
887 –               drhojdr*drhojdr*d2frhodrhodrho(atom1)
888 – #endif
889 –       end if
890 –      
891 –    endif    
892 –  end subroutine do_eam_pair
893 –
894 –
895 –  subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y)
896 –
897 –    integer :: atype, nx, j
898 –    real( kind = DP ), dimension(:) :: xa
899 –    real( kind = DP ), dimension(:) :: ya
900 –    real( kind = DP ), dimension(:) :: yppa
901 –    real( kind = DP ) :: x, y
902 –    real( kind = DP ) :: dy, d2y
903 –    real( kind = DP ) :: del, h, a, b, c, d
904 –    integer :: pp_arraySize
905 –
906 –
907 –    ! this spline code assumes that the x points are equally spaced
908 –    ! do not attempt to use this code if they are not.
909 –    
910 –    
911 –    ! find the closest point with a value below our own:
912 –    j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
913 –
914 –    ! check to make sure we're inside the spline range:
915 –    if ((j.gt.nx).or.(j.lt.1)) then
916 –       write(errMSG,*) "EAM_splint: x is outside bounds of spline: ",x,j
917 –       call handleError(routineName,errMSG)
918 –    endif
919 –    ! check to make sure we haven't screwed up the calculation of j:
920 –    if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then
921 –       if (j.ne.nx) then
922 –        write(errMSG,*) "EAM_splint:",x," x is outside bounding range"
923 –       call handleError(routineName,errMSG)
630         endif
631      endif
632 +  end subroutine do_eam_pair
633  
634 <    del = xa(j+1) - x
928 <    h = xa(j+1) - xa(j)
634 >  subroutine lookupEAMSpline(cs, xval, yval)
635      
636 <    a = del / h
931 <    b = 1.0E0_DP - a
932 <    c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP
933 <    d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP
934 <    
935 <    y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1)
936 <  
937 <       dy = (ya(j+1)-ya(j))/h &
938 <            - (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
939 <            + (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
940 <  
941 <  
942 <       d2y = a*yppa(j) + b*yppa(j+1)
943 <  
636 >    implicit none
637  
638 <  end subroutine eam_splint
639 <
640 <
641 <  subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary)
642 <
643 <
644 <    ! yp1 and ypn are the first derivatives of y at the two endpoints
645 <    ! if boundary is 'L' the lower derivative is used
953 <    ! if boundary is 'U' the upper derivative is used
954 <    ! if boundary is 'B' then both derivatives are used
955 <    ! if boundary is anything else, then both derivatives are assumed to be 0
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 <    integer :: nx, i, k, max_array_size
647 >    j = MAX(1, MIN(cs%n-1, idint((xval-cs%x(1)) * cs%dx_i) + 1))
648      
649 <    real( kind = DP ), dimension(:)        :: xa
650 <    real( kind = DP ), dimension(:)        :: ya
961 <    real( kind = DP ), dimension(:)        :: yppa
962 <    real( kind = DP ), dimension(size(xa)) :: u
963 <    real( kind = DP ) :: yp1,ypn,un,qn,sig,p
964 <    character(len=*) :: boundary
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 <    ! make sure the sizes match
653 <    if ((nx /= size(xa)) .or. (nx /= size(ya))) then
968 <       call handleWarning("EAM_SPLINE","Array size mismatch")
969 <    end if
652 >    return
653 >  end subroutine lookupEAMSpline
654  
655 <    if ((boundary.eq.'l').or.(boundary.eq.'L').or. &
972 <         (boundary.eq.'b').or.(boundary.eq.'B')) then
973 <       yppa(1) = -0.5E0_DP
974 <       u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-&
975 <            ya(1))/(xa(2)-xa(1))-yp1)
976 <    else
977 <       yppa(1) = 0.0E0_DP
978 <       u(1)  = 0.0E0_DP
979 <    endif
655 >  subroutine lookupEAMSpline1d(cs, xval, yval, dydx)
656      
657 <    do i = 2, nx - 1
658 <       sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1))
659 <       p = sig * yppa(i-1) + 2.0E0_DP
660 <       yppa(i) = (sig - 1.0E0_DP) / p
661 <       u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - &
662 <            (ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ &
663 <            (xa(i+1)-xa(i-1)) - sig * u(i-1))/p
988 <    enddo
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 <    if ((boundary.eq.'u').or.(boundary.eq.'U').or. &
666 <         (boundary.eq.'b').or.(boundary.eq.'B')) then
992 <       qn = 0.5E0_DP
993 <       un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* &
994 <            (ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1)))
995 <    else
996 <       qn = 0.0E0_DP
997 <       un = 0.0E0_DP
998 <    endif
665 >    !  Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains
666 >    !  or is nearest to xval.
667  
668 <    yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP)
668 >
669 >    j = MAX(1, MIN(cs%n-1, idint((xval-cs%x(1)) * cs%dx_i) + 1))
670      
671 <    do k = nx-1, 1, -1
672 <       yppa(k)=yppa(k)*yppa(k+1)+u(k)
1004 <    enddo
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 <  end subroutine eam_spline
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  
679   end module eam

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