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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/eam.F90 (file contents):
Revision 1624 by chuckv, Thu Oct 21 15:25:30 2004 UTC vs.
Revision 2717 by gezelter, Mon Apr 17 21:49:12 2006 UTC

# Line 1 | Line 1
1 + !!
2 + !! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3 + !!
4 + !! The University of Notre Dame grants you ("Licensee") a
5 + !! non-exclusive, royalty free, license to use, modify and
6 + !! redistribute this software in source and binary code form, provided
7 + !! that the following conditions are met:
8 + !!
9 + !! 1. Acknowledgement of the program authors must be made in any
10 + !!    publication of scientific results based in part on use of the
11 + !!    program.  An acceptable form of acknowledgement is citation of
12 + !!    the article in which the program was described (Matthew
13 + !!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 + !!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 + !!    Parallel Simulation Engine for Molecular Dynamics,"
16 + !!    J. Comput. Chem. 26, pp. 252-271 (2005))
17 + !!
18 + !! 2. Redistributions of source code must retain the above copyright
19 + !!    notice, this list of conditions and the following disclaimer.
20 + !!
21 + !! 3. Redistributions in binary form must reproduce the above copyright
22 + !!    notice, this list of conditions and the following disclaimer in the
23 + !!    documentation and/or other materials provided with the
24 + !!    distribution.
25 + !!
26 + !! This software is provided "AS IS," without a warranty of any
27 + !! kind. All express or implied conditions, representations and
28 + !! warranties, including any implied warranty of merchantability,
29 + !! fitness for a particular purpose or non-infringement, are hereby
30 + !! excluded.  The University of Notre Dame and its licensors shall not
31 + !! be liable for any damages suffered by licensee as a result of
32 + !! using, modifying or distributing the software or its
33 + !! derivatives. In no event will the University of Notre Dame or its
34 + !! licensors be liable for any lost revenue, profit or data, or for
35 + !! direct, indirect, special, consequential, incidental or punitive
36 + !! damages, however caused and regardless of the theory of liability,
37 + !! arising out of the use of or inability to use software, even if the
38 + !! University of Notre Dame has been advised of the possibility of
39 + !! such damages.
40 + !!
41 +
42   module eam
43    use simulation
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 22 | 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.
27 –  logical :: nmflag  = .false.
71  
29 –
72    type, private :: EAMtype
73       integer           :: eam_atype      
32 –     real( kind = DP ) :: eam_dr          
33 –     integer           :: eam_nr          
34 –     integer           :: eam_nrho          
74       real( kind = DP ) :: eam_lattice        
36 –     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()
43 <     real( kind = DP ), pointer, dimension(:) :: eam_Z_r          => null()
44 <     real( kind = DP ), pointer, dimension(:) :: eam_rho_r        => null()
45 <     real( kind = DP ), pointer, dimension(:) :: eam_phi_r        => null()
46 <     real( kind = DP ), pointer, dimension(:) :: eam_F_rho_pp     => null()
47 <     real( kind = DP ), pointer, dimension(:) :: eam_Z_r_pp       => null()
48 <     real( kind = DP ), pointer, dimension(:) :: eam_rho_r_pp     => null()
49 <     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  
52 –
83    !! Arrays for derivatives used in force calculation
84    real( kind = dp), dimension(:), allocatable :: frho
85    real( kind = dp), dimension(:), allocatable :: rho
56 –
86    real( kind = dp), dimension(:), allocatable :: dfrhodrho
58 –  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho
87  
88 <
61 < !! 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 67 | 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
70 –  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col
71 –  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  
81 –
107    type (eamTypeList), save :: EAMList
108  
109    !! standard eam stuff  
# Line 91 | 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  
122   contains
123  
97 –
124    subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,&
125 <       eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,&
100 <       eam_ident,status)
125 >       eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho, c_ident, status)
126      real (kind = dp )                      :: lattice_constant
127      integer                                :: eam_nrho
128      real (kind = dp )                      :: eam_drho
129      integer                                :: eam_nr
130      real (kind = dp )                      :: eam_dr
131      real (kind = dp )                      :: rcut
132 <    real (kind = dp ), dimension(eam_nr)   :: eam_Z_r
133 <    real (kind = dp ), dimension(eam_nr)   :: eam_rho_r
134 <    real (kind = dp ), dimension(eam_nrho) :: eam_F_rho
135 <    integer                                :: eam_ident
132 >    real (kind = dp ), dimension(eam_nr)   :: eam_Z_r, rvals
133 >    real (kind = dp ), dimension(eam_nr)   :: eam_rho_r, eam_phi_r
134 >    real (kind = dp ), dimension(eam_nrho) :: eam_F_rho, rhovals
135 >    integer                                :: c_ident
136      integer                                :: status
137  
138 <    integer                                :: nAtypes
138 >    integer                                :: nAtypes,nEAMTypes,myATID
139      integer                                :: maxVals
140      integer                                :: alloc_stat
141 <    integer                                :: current
141 >    integer                                :: current, j
142      integer,pointer                        :: Matchlist(:) => null()
143  
144      status = 0
145  
121 –
146      !! Assume that atypes has already been set and get the total number of types in atypes
147      !! Also assume that every member of atypes is a EAM model.
124 –  
148  
149      ! check to see if this is the first time into
150      if (.not.associated(EAMList%EAMParams)) then
151 <       call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList)
152 <       EAMList%n_eam_types = nAtypes
153 <       allocate(EAMList%EAMParams(nAtypes))
151 >       call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList)
152 >       EAMList%n_eam_types = nEAMtypes
153 >       allocate(EAMList%EAMParams(nEAMTypes))
154 >       nAtypes = getSize(atypes)
155 >       allocate(EAMList%atidToEAMType(nAtypes))
156      end if
157  
158      EAMList%currentAddition = EAMList%currentAddition + 1
159      current = EAMList%currentAddition
135 –    
160  
161 <    call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat)
162 <    if (alloc_stat /= 0) then
139 <       status = -1
140 <       return
141 <    end if
161 >    myATID =  getFirstMatchingElement(atypes, "c_ident", c_ident)
162 >    EAMList%atidToEAMType(myATID) = current
163  
164 <    ! this is a possible bug, we assume a correspondence between the vector atypes and
144 <    ! EAMAtypes
145 <      
146 <    EAMList%EAMParams(current)%eam_atype    = eam_ident
164 >    EAMList%EAMParams(current)%eam_atype    = c_ident
165      EAMList%EAMParams(current)%eam_lattice  = lattice_constant
148 –    EAMList%EAMParams(current)%eam_nrho     = eam_nrho
149 –    EAMList%EAMParams(current)%eam_drho     = eam_drho
150 –    EAMList%EAMParams(current)%eam_nr       = eam_nr
151 –    EAMList%EAMParams(current)%eam_dr       = eam_dr
166      EAMList%EAMParams(current)%eam_rcut     = rcut
153 –    EAMList%EAMParams(current)%eam_Z_r      = eam_Z_r
154 –    EAMList%EAMParams(current)%eam_rho_r    = eam_rho_r
155 –    EAMList%EAMParams(current)%eam_F_rho    = eam_F_rho
167  
168 +    ! Build array of r values
169 +    do j = 1, eam_nr
170 +       rvals(j) = real(j-1,kind=dp) * eam_dr
171 +    end do
172 +    
173 +    ! Build array of rho values
174 +    do j = 1, eam_nrho
175 +       rhovals(j) = real(j-1,kind=dp) * eam_drho
176 +    end do
177 +
178 +    ! convert from eV to kcal / mol:
179 +    do j = 1, eam_nrho
180 +       eam_F_rho(j) = eam_F_rho(j) * 23.06054E0_DP
181 +    end do
182 +    
183 +    ! precompute the pair potential and get it into kcal / mol:
184 +    eam_phi_r(1) = 0.0E0_DP
185 +    do j = 2, eam_nr
186 +       eam_phi_r(j) = 331.999296E0_DP * (eam_Z_r(j)**2) / rvals(j)
187 +    enddo
188 +
189 +    call newSpline(EAMList%EAMParams(current)%rho, rvals, rhovals, &
190 +         0.0d0, 0.0d0, .true.)
191 +    call newSpline(EAMList%EAMParams(current)%Z,   rvals, eam_Z_r, &
192 +         0.0d0, 0.0d0, .true.)
193 +    call newSpline(EAMList%EAMParams(current)%F, rhovals, eam_F_rho, &
194 +         0.0d0, 0.0d0, .true.)
195 +    call newSpline(EAMList%EAMParams(current)%phi, rvals, eam_phi_r, &
196 +         0.0d0, 0.0d0, .true.)
197    end subroutine newEAMtype
198  
199  
200 +  ! kills all eam types entered and sets simulation to uninitalized
201 +  subroutine destroyEAMtypes()
202 +    integer :: i
203 +    type(EAMType), pointer :: tempEAMType=>null()
204  
205 +    do i = 1, EAMList%n_eam_types
206 +       tempEAMType => eamList%EAMParams(i)
207 +       call deallocate_EAMType(tempEAMType)
208 +    end do
209 +    if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams)
210 +    eamList%EAMParams => null()
211 +
212 +    eamList%n_eam_types = 0
213 +    eamList%currentAddition = 0
214 +  end subroutine destroyEAMtypes
215 +
216 +  function getEAMCut(atomID) result(cutValue)
217 +    integer, intent(in) :: atomID
218 +    integer :: eamID
219 +    real(kind=dp) :: cutValue
220 +    
221 +    eamID = EAMList%atidToEAMType(atomID)
222 +    cutValue = EAMList%EAMParams(eamID)%eam_rcut
223 +  end function getEAMCut
224 +
225    subroutine init_EAM_FF(status)
226      integer :: status
227      integer :: i,j
228      real(kind=dp) :: current_rcut_max
229 + #ifdef IS_MPI
230 +    integer :: nAtomsInRow
231 +    integer :: nAtomsInCol
232 + #endif
233      integer :: alloc_stat
234      integer :: number_r, number_rho
235  
168 –
236      status = 0
237      if (EAMList%currentAddition == 0) then
238         call handleError("init_EAM_FF","No members in EAMList")
239         status = -1
240         return
241      end if
175 –
176 –
177 –       do i = 1, EAMList%currentAddition
178 –
179 – ! Build array of r values
180 –
181 –          do j = 1,EAMList%EAMParams(i)%eam_nr
182 –             EAMList%EAMParams(i)%eam_rvals(j) = &
183 –                  real(j-1,kind=dp)* &
184 –                  EAMList%EAMParams(i)%eam_dr
185 –              end do
186 – ! Build array of rho values
187 –          do j = 1,EAMList%EAMParams(i)%eam_nrho
188 –             EAMList%EAMParams(i)%eam_rhovals(j) = &
189 –                  real(j-1,kind=dp)* &
190 –                  EAMList%EAMParams(i)%eam_drho
191 –          end do
192 –          ! convert from eV to kcal / mol:
193 –          EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP
194 –
195 –          ! precompute the pair potential and get it into kcal / mol:
196 –          EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP
197 –          do j = 2, EAMList%EAMParams(i)%eam_nr
198 –             EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j)
199 –             EAMList%EAMParams(i)%eam_phi_r(j) =  EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP
200 –          enddo
201 –       end do
202 –      
203 –
204 –       do i = 1,  EAMList%currentAddition
205 –          number_r   = EAMList%EAMParams(i)%eam_nr
206 –          number_rho = EAMList%EAMParams(i)%eam_nrho
207 –          
208 –          call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
209 –               EAMList%EAMParams(i)%eam_rho_r, &
210 –               EAMList%EAMParams(i)%eam_rho_r_pp, &
211 –               0.0E0_DP, 0.0E0_DP, 'N')
212 –          call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
213 –               EAMList%EAMParams(i)%eam_Z_r, &
214 –               EAMList%EAMParams(i)%eam_Z_r_pp, &
215 –               0.0E0_DP, 0.0E0_DP, 'N')
216 –          call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, &
217 –               EAMList%EAMParams(i)%eam_F_rho, &
218 –               EAMList%EAMParams(i)%eam_F_rho_pp, &
219 –               0.0E0_DP, 0.0E0_DP, 'N')
220 –          call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
221 –               EAMList%EAMParams(i)%eam_phi_r, &
222 –               EAMList%EAMParams(i)%eam_phi_r_pp, &
223 –               0.0E0_DP, 0.0E0_DP, 'N')
224 –       enddo
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
237 –       !! Allocate arrays for force calculation
238 –      
239 –       call allocateEAM(alloc_stat)
240 –       if (alloc_stat /= 0 ) then
241 –          write(*,*) "allocateEAM failed"
242 –          status = -1
243 –          return
244 –       endif
242      
243 <  end subroutine init_EAM_FF
244 <
248 < !! routine checks to see if array is allocated, deallocates array if allocated
249 < !! and then creates the array to the required size
250 <  subroutine allocateEAM(status)
251 <    integer, intent(out) :: status
252 <
243 >    !! Allocate arrays for force calculation
244 >    
245   #ifdef IS_MPI
254 –    integer :: nAtomsInRow
255 –    integer :: nAtomsInCol
256 – #endif
257 –    integer :: alloc_stat
258 –
259 –
260 –    status = 0
261 – #ifdef IS_MPI
246      nAtomsInRow = getNatomsInRow(plan_atom_row)
247      nAtomsInCol = getNatomsInCol(plan_atom_col)
248   #endif
# Line 269 | Line 253 | contains
253         status = -1
254         return
255      end if
256 +
257      if (allocated(rho)) deallocate(rho)
258      allocate(rho(nlocal),stat=alloc_stat)
259      if (alloc_stat /= 0) then
# Line 283 | Line 268 | contains
268         return
269      end if
270  
286 –    if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho)
287 –    allocate(d2frhodrhodrho(nlocal),stat=alloc_stat)
288 –    if (alloc_stat /= 0) then
289 –       status = -1
290 –       return
291 –    end if
292 –    
271   #ifdef IS_MPI
272  
273      if (allocated(rho_tmp)) deallocate(rho_tmp)
# Line 299 | Line 277 | contains
277         return
278      end if
279  
302 –
280      if (allocated(frho_row)) deallocate(frho_row)
281      allocate(frho_row(nAtomsInRow),stat=alloc_stat)
282      if (alloc_stat /= 0) then
# Line 318 | Line 295 | contains
295         status = -1
296         return
297      end if
321 –    if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row)
322 –    allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat)
323 –    if (alloc_stat /= 0) then
324 –       status = -1
325 –       return
326 –    end if
298  
299 +    ! Now do column arrays
300  
329 – ! Now do column arrays
330 –
301      if (allocated(frho_col)) deallocate(frho_col)
302      allocate(frho_col(nAtomsInCol),stat=alloc_stat)
303      if (alloc_stat /= 0) then
# Line 346 | Line 316 | contains
316         status = -1
317         return
318      end if
319 <    if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col)
350 <    allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat)
351 <    if (alloc_stat /= 0) then
352 <       status = -1
353 <       return
354 <    end if
355 <  
319 >
320   #endif
321  
322 <  end subroutine allocateEAM
322 >  end subroutine init_EAM_FF
323  
324 < !! C sets rcut to be the largest cutoff of any atype
361 < !! present in this simulation. Doesn't include all atypes
362 < !! sim knows about, just those in the simulation.
363 <  subroutine setCutoffEAM(rcut, status)
324 >  subroutine setCutoffEAM(rcut)
325      real(kind=dp) :: rcut
365 –    integer :: status
366 –    status = 0
367 –
326      EAM_rcut = rcut
369 –
327    end subroutine setCutoffEAM
328  
372 –
373 –
329    subroutine clean_EAM()
330 <  
331 <   ! clean non-IS_MPI first
330 >
331 >    ! clean non-IS_MPI first
332      frho = 0.0_dp
333      rho  = 0.0_dp
334      dfrhodrho = 0.0_dp
335 < ! clean MPI if needed
335 >    ! clean MPI if needed
336   #ifdef IS_MPI
337      frho_row = 0.0_dp
338      frho_col = 0.0_dp
# Line 389 | Line 344 | contains
344   #endif
345    end subroutine clean_EAM
346  
392 –
393 –
394 –  subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat)
395 –    integer, intent(in)          :: eam_n_rho
396 –    integer, intent(in)          :: eam_n_r
397 –    type (EAMType)               :: thisEAMType
398 –    integer, optional   :: stat
399 –    integer             :: alloc_stat
400 –
401 –
402 –
403 –    if (present(stat)) stat = 0
404 –    
405 –    allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat)  
406 –    if (alloc_stat /= 0 ) then
407 –       if (present(stat)) stat = -1
408 –       return
409 –    end if
410 –    allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat)  
411 –    if (alloc_stat /= 0 ) then
412 –       if (present(stat)) stat = -1
413 –       return
414 –    end if
415 –    allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat)  
416 –    if (alloc_stat /= 0 ) then
417 –       if (present(stat)) stat = -1
418 –       return
419 –    end if
420 –    allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat)        
421 –    if (alloc_stat /= 0 ) then
422 –       if (present(stat)) stat = -1
423 –       return
424 –    end if
425 –    allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat)      
426 –    if (alloc_stat /= 0 ) then
427 –       if (present(stat)) stat = -1
428 –       return
429 –    end if
430 –    allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat)      
431 –    if (alloc_stat /= 0 ) then
432 –       if (present(stat)) stat = -1
433 –       return
434 –    end if
435 –    allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat)  
436 –    if (alloc_stat /= 0 ) then
437 –       if (present(stat)) stat = -1
438 –       return
439 –    end if
440 –    allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat)  
441 –    if (alloc_stat /= 0 ) then
442 –       if (present(stat)) stat = -1
443 –       return
444 –    end if
445 –    allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat)  
446 –    if (alloc_stat /= 0 ) then
447 –       if (present(stat)) stat = -1
448 –       return
449 –    end if
450 –    allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat)
451 –    if (alloc_stat /= 0 ) then
452 –       if (present(stat)) stat = -1
453 –       return
454 –    end if
455 –      
456 –
457 –  end subroutine allocate_EAMType
458 –
459 –
347    subroutine deallocate_EAMType(thisEAMType)
348      type (EAMtype), pointer :: thisEAMType
349  
350 <    ! free Arrays in reverse order of allocation...
351 <    deallocate(thisEAMType%eam_phi_r_pp)      
352 <    deallocate(thisEAMType%eam_rho_r_pp)  
353 <    deallocate(thisEAMType%eam_Z_r_pp)  
354 <    deallocate(thisEAMType%eam_F_rho_pp)  
468 <    deallocate(thisEAMType%eam_phi_r)      
469 <    deallocate(thisEAMType%eam_rho_r)      
470 <    deallocate(thisEAMType%eam_Z_r)  
471 <    deallocate(thisEAMType%eam_F_rho)
472 <    deallocate(thisEAMType%eam_rhovals)
473 <    deallocate(thisEAMType%eam_rvals)
474 <  
350 >    call deleteSpline(thisEAMType%F)
351 >    call deleteSpline(thisEAMType%rho)
352 >    call deleteSpline(thisEAMType%phi)
353 >    call deleteSpline(thisEAMType%Z)
354 >
355    end subroutine deallocate_EAMType
356  
357 < !! Calculates rho_r
357 >  !! Calculates rho_r
358    subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq)
359 <    integer :: atom1,atom2
359 >    integer :: atom1, atom2
360      real(kind = dp), dimension(3) :: d
361      real(kind = dp), intent(inout)               :: r
362      real(kind = dp), intent(inout)               :: rijsq
# Line 484 | Line 364 | contains
364      real(kind = dp) :: rho_i_at_j
365      ! value of electron density rho do to atom j at atom i
366      real(kind = dp) :: rho_j_at_i
487 –
488 –    ! we don't use the derivatives, dummy variables
489 –    real( kind = dp) :: drho,d2rho
367      integer :: eam_err
368 <  
369 <    integer :: myid_atom1
370 <    integer :: myid_atom2
368 >    
369 >    integer :: atid1, atid2 ! Global atid    
370 >    integer :: myid_atom1 ! EAM atid
371 >    integer :: myid_atom2
372  
373 < ! check to see if we need to be cleaned at the start of a force loop
496 <      
373 >    ! check to see if we need to be cleaned at the start of a force loop
374  
498 –
499 –
375   #ifdef IS_MPI
376 <    myid_atom1 = atid_Row(atom1)
377 <    myid_atom2 = atid_Col(atom2)
376 >    Atid1 = Atid_row(Atom1)
377 >    Atid2 = Atid_col(Atom2)
378   #else
379 <    myid_atom1 = atid(atom1)
380 <    myid_atom2 = atid(atom2)
379 >    Atid1 = Atid(Atom1)
380 >    Atid2 = Atid(Atom2)
381   #endif
382  
383 <    if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
383 >    Myid_atom1 = Eamlist%atidtoeamtype(Atid1)
384 >    Myid_atom2 = Eamlist%atidtoeamtype(Atid2)
385  
386 <
511 <
512 <       call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, &
513 <            EAMList%EAMParams(myid_atom1)%eam_rvals, &
514 <            EAMList%EAMParams(myid_atom1)%eam_rho_r, &
515 <            EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, &
516 <            r, rho_i_at_j,drho,d2rho)
386 >    if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
387  
388 +       call lookupUniformSpline(EAMList%EAMParams(myid_atom1)%rho, r, &
389 +            rho_i_at_j)
390  
519 –      
391   #ifdef  IS_MPI
392         rho_col(atom2) = rho_col(atom2) + rho_i_at_j
393   #else
394         rho(atom2) = rho(atom2) + rho_i_at_j
395   #endif
396 < !       write(*,*) atom1,atom2,r,rho_i_at_j
526 <       endif
396 >    endif
397  
398 <       if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
529 <          call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, &
530 <               EAMList%EAMParams(myid_atom2)%eam_rvals, &
531 <               EAMList%EAMParams(myid_atom2)%eam_rho_r, &
532 <               EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, &
533 <               r, rho_j_at_i,drho,d2rho)
398 >    if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
399  
400 <    
401 <      
402 <      
400 >       call lookupUniformSpline(EAMList%EAMParams(myid_atom2)%rho, r, &
401 >            rho_j_at_i)
402 >
403   #ifdef  IS_MPI
404 <          rho_row(atom1) = rho_row(atom1) + rho_j_at_i
404 >       rho_row(atom1) = rho_row(atom1) + rho_j_at_i
405   #else
406 <          rho(atom1) = rho(atom1) + rho_j_at_i
406 >       rho(atom1) = rho(atom1) + rho_j_at_i
407   #endif
408 <       endif
408 >    endif
409  
545 –
546 –
547 –
548 –
549 –
410    end subroutine calc_eam_prepair_rho
411  
412  
553 –
554 –
413    !! Calculate the functional F(rho) for all local atoms
414 <  subroutine calc_eam_preforce_Frho(nlocal,pot)
414 >  subroutine calc_eam_preforce_Frho(nlocal, pot)
415      integer :: nlocal
416      real(kind=dp) :: pot
417 <    integer :: i,j
417 >    integer :: i, j
418      integer :: atom
419 <    real(kind=dp) :: U,U1,U2
419 >    real(kind=dp) :: U,U1
420      integer :: atype1
421 <    integer :: me
564 <    integer :: n_rho_points
421 >    integer :: me, atid1
422  
566 –  
423      cleanme = .true.
424 <    !! Scatter the electron density from  pre-pair calculation back to local atoms
424 >    !! Scatter the electron density from  pre-pair calculation back to
425 >    !! local atoms
426   #ifdef IS_MPI
427      call scatter(rho_row,rho,plan_atom_row,eam_err)
428      if (eam_err /= 0 ) then
429 <      write(errMsg,*) " Error scattering rho_row into rho"
430 <      call handleError(RoutineName,errMesg)
431 <   endif      
429 >       write(errMsg,*) " Error scattering rho_row into rho"
430 >       call handleError(RoutineName,errMesg)
431 >    endif
432      call scatter(rho_col,rho_tmp,plan_atom_col,eam_err)
433      if (eam_err /= 0 ) then
434 <      write(errMsg,*) " Error scattering rho_col into rho"
435 <      call handleError(RoutineName,errMesg)
436 <   endif
434 >       write(errMsg,*) " Error scattering rho_col into rho"
435 >       call handleError(RoutineName,errMesg)
436 >    endif
437  
438 <      rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal)
438 >    rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal)
439   #endif
440  
441 <
585 <
586 < !! Calculate F(rho) and derivative
441 >    !! Calculate F(rho) and derivative
442      do atom = 1, nlocal
443 <       me = atid(atom)
444 <       n_rho_points = EAMList%EAMParams(me)%eam_nrho
590 <       !  Check to see that the density is not greater than the larges rho we have calculated
591 <       if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then
592 <          call eam_splint(n_rho_points, &
593 <               EAMList%EAMParams(me)%eam_rhovals, &
594 <               EAMList%EAMParams(me)%eam_f_rho, &
595 <               EAMList%EAMParams(me)%eam_f_rho_pp, &
596 <               rho(atom), & ! Actual Rho
597 <               u, u1, u2)
598 <       else
599 <          ! Calculate F(rho with the largest available rho value
600 <          call eam_splint(n_rho_points, &
601 <               EAMList%EAMParams(me)%eam_rhovals, &
602 <               EAMList%EAMParams(me)%eam_f_rho, &
603 <               EAMList%EAMParams(me)%eam_f_rho_pp, &
604 <               EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho
605 <               u,u1,u2)
606 <       end if
443 >       atid1 = atid(atom)
444 >       me = eamList%atidToEAMtype(atid1)
445  
446 <
446 >       call lookupUniformSpline1d(EAMList%EAMParams(me)%F, rho(atom), &
447 >            u, u1)
448 >      
449         frho(atom) = u
450         dfrhodrho(atom) = u1
611 –       d2frhodrhodrho(atom) = u2
451         pot = pot + u
613 –
452      enddo
453  
616 –  
617 –
454   #ifdef IS_MPI
455      !! communicate f(rho) and derivatives back into row and column arrays
456      call gather(frho,frho_row,plan_atom_row, eam_err)
# Line 633 | Line 469 | contains
469      if (eam_err /=  0) then
470         call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure")
471      endif
636 –
637 –
638 –
639 –
640 –
641 –    if (nmflag) then
642 –       call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row)
643 –       call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col)
644 –    endif
472   #endif
473  
647 –  
648 –  end subroutine calc_eam_preforce_Frho
474  
475 <
476 <
652 <
475 >  end subroutine calc_eam_preforce_Frho
476 >  
477    !! Does EAM pairwise Force calculation.  
478    subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
479         pot, f, do_pot)
# Line 662 | Line 486 | contains
486      real( kind = dp ), intent(inout), dimension(3) :: fpair
487  
488      logical, intent(in) :: do_pot
489 <    
490 <    real( kind = dp ) :: drdx,drdy,drdz
491 <    real( kind = dp ) :: d2
492 <    real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr
493 <    real( kind = dp ) :: rha,drha,d2rha, dpha
670 <    real( kind = dp ) :: rhb,drhb,d2rhb, dphb
489 >
490 >    real( kind = dp ) :: drdx, drdy, drdz
491 >    real( kind = dp ) :: phab, pha, dvpdr
492 >    real( kind = dp ) :: rha, drha, dpha
493 >    real( kind = dp ) :: rhb, drhb, dphb
494      real( kind = dp ) :: dudr
495 <    real( kind = dp ) :: rci,rcj
496 <    real( kind = dp ) :: drhoidr,drhojdr
497 <    real( kind = dp ) :: d2rhoidrdr
498 <    real( kind = dp ) :: d2rhojdrdr
676 <    real( kind = dp ) :: Fx,Fy,Fz
677 <    real( kind = dp ) :: r,d2pha,phb,d2phb
495 >    real( kind = dp ) :: rci, rcj
496 >    real( kind = dp ) :: drhoidr, drhojdr
497 >    real( kind = dp ) :: Fx, Fy, Fz
498 >    real( kind = dp ) :: r, phb
499  
500 <    integer :: id1,id2
500 >    integer :: id1, id2
501      integer  :: mytype_atom1
502      integer  :: mytype_atom2
503 +    integer  :: atid1, atid2
504  
683 – !Local Variables
684 –    
685 –   ! write(*,*) "Frho: ", Frho(atom1)
686 –
505      phab = 0.0E0_DP
506      dvpdr = 0.0E0_DP
689 –    d2vpdrdr = 0.0E0_DP
507  
508      if (rij .lt. EAM_rcut) then
509  
510   #ifdef IS_MPI
511 <       mytype_atom1 = atid_row(atom1)
512 <       mytype_atom2 = atid_col(atom2)
511 >       atid1 = atid_row(atom1)
512 >       atid2 = atid_col(atom2)
513   #else
514 <       mytype_atom1 = atid(atom1)
515 <       mytype_atom2 = atid(atom2)
514 >       atid1 = atid(atom1)
515 >       atid2 = atid(atom2)
516   #endif
517 +
518 +       mytype_atom1 = EAMList%atidToEAMType(atid1)
519 +       mytype_atom2 = EAMList%atidTOEAMType(atid2)
520 +
521 +
522         ! get cutoff for atom 1
523         rci = EAMList%EAMParams(mytype_atom1)%eam_rcut
524         ! get type specific cutoff for atom 2
525         rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut
526 <      
526 >
527         drdx = d(1)/rij
528         drdy = d(2)/rij
529         drdz = d(3)/rij
530 <      
530 >
531         if (rij.lt.rci) then
532 <          call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
533 <               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
534 <               EAMList%EAMParams(mytype_atom1)%eam_rho_r, &
535 <               EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, &
536 <               rij, rha,drha,d2rha)
537 <          !! Calculate Phi(r) for atom1.
538 <          call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
539 <               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
540 <               EAMList%EAMParams(mytype_atom1)%eam_phi_r, &
541 <               EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, &
542 <               rij, pha,dpha,d2pha)
532 >
533 >          ! Calculate rho and drho for atom1
534 >
535 >          call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom1)%rho, &
536 >               rij, rha, drha)
537 >          
538 >          ! Calculate Phi(r) for atom1.
539 >          
540 >          call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom1)%phi, &
541 >               rij, pha, dpha)
542 >
543         endif
544  
545         if (rij.lt.rcj) then      
546 <          ! Calculate rho,drho and d2rho for atom1
547 <          call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
548 <               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
549 <               EAMList%EAMParams(mytype_atom2)%eam_rho_r, &
550 <               EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, &
551 <               rij, rhb,drhb,d2rhb)
552 <          
553 <          !! Calculate Phi(r) for atom2.
554 <          call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
555 <               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
556 <               EAMList%EAMParams(mytype_atom2)%eam_phi_r, &
735 <               EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, &
736 <               rij, phb,dphb,d2phb)
546 >
547 >          ! Calculate rho and drho for atom2
548 >
549 >          call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom2)%rho, &
550 >               rij, rhb, drhb)
551 >
552 >          ! Calculate Phi(r) for atom2.
553 >
554 >          call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom2)%phi, &
555 >               rij, phb, dphb)
556 >
557         endif
558  
559         if (rij.lt.rci) then
560            phab = phab + 0.5E0_DP*(rhb/rha)*pha
561            dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + &
562                 pha*((drhb/rha) - (rhb*drha/rha/rha)))
563 <          d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + &
564 <               2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + &
745 <               pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + &
746 <               (2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha)))
747 <       endif
748 <      
563 >       endif
564 >
565         if (rij.lt.rcj) then
566            phab = phab + 0.5E0_DP*(rha/rhb)*phb
567            dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + &
568                 phb*((drha/rhb) - (rha*drhb/rhb/rhb)))
753 –          d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + &
754 –               2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + &
755 –               phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + &
756 –               (2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb)))
569         endif
570 <      
570 >
571         drhoidr = drha
572         drhojdr = drhb
573  
762 –       d2rhoidrdr = d2rha
763 –       d2rhojdrdr = d2rhb
764 –
765 –
574   #ifdef IS_MPI
575         dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) &
576              + dvpdr
# Line 770 | Line 578 | contains
578   #else
579         dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) &
580              + dvpdr
773 –      ! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2)
581   #endif
582  
583         fx = dudr * drdx
# Line 780 | Line 587 | contains
587  
588   #ifdef IS_MPI
589         if (do_pot) then
590 <          pot_Row(atom1) = pot_Row(atom1) + phab*0.5
591 <          pot_Col(atom2) = pot_Col(atom2) + phab*0.5
590 >          pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5
591 >          pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5
592         end if
593  
594         f_Row(1,atom1) = f_Row(1,atom1) + fx
595         f_Row(2,atom1) = f_Row(2,atom1) + fy
596         f_Row(3,atom1) = f_Row(3,atom1) + fz
597 <      
597 >
598         f_Col(1,atom2) = f_Col(1,atom2) - fx
599         f_Col(2,atom2) = f_Col(2,atom2) - fy
600         f_Col(3,atom2) = f_Col(3,atom2) - fz
# Line 800 | Line 607 | contains
607         f(1,atom1) = f(1,atom1) + fx
608         f(2,atom1) = f(2,atom1) + fy
609         f(3,atom1) = f(3,atom1) + fz
610 <      
610 >
611         f(1,atom2) = f(1,atom2) - fx
612         f(2,atom2) = f(2,atom2) - fy
613         f(3,atom2) = f(3,atom2) - fz
614   #endif
615 <      
615 >
616         vpair = vpair + phab
617 +
618   #ifdef IS_MPI
619         id1 = AtomRowToGlobal(atom1)
620         id2 = AtomColToGlobal(atom2)
# Line 814 | Line 622 | contains
622         id1 = atom1
623         id2 = atom2
624   #endif
625 <      
625 >
626         if (molMembershipList(id1) .ne. molMembershipList(id2)) then
627 <          
627 >
628            fpair(1) = fpair(1) + fx
629            fpair(2) = fpair(2) + fy
630            fpair(3) = fpair(3) + fz
823 –          
824 –       endif
825 –    
826 –       if (nmflag) then
631  
828 –          drhoidr = drha
829 –          drhojdr = drhb
830 –          d2rhoidrdr = d2rha
831 –          d2rhojdrdr = d2rhb
832 –
833 – #ifdef IS_MPI
834 –          d2 = d2vpdrdr + &
835 –               d2rhoidrdr*dfrhodrho_col(atom2) + &
836 –               d2rhojdrdr*dfrhodrho_row(atom1) + &
837 –               drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + &
838 –               drhojdr*drhojdr*d2frhodrhodrho_row(atom1)
839 –              
840 – #else
841 –
842 –          d2 = d2vpdrdr + &
843 –               d2rhoidrdr*dfrhodrho(atom2) + &
844 –               d2rhojdrdr*dfrhodrho(atom1) + &
845 –               drhoidr*drhoidr*d2frhodrhodrho(atom2) + &
846 –               drhojdr*drhojdr*d2frhodrhodrho(atom1)
847 – #endif
848 –       end if
849 –      
850 –    endif    
851 –  end subroutine do_eam_pair
852 –
853 –
854 –  subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y)
855 –
856 –    integer :: atype, nx, j
857 –    real( kind = DP ), dimension(:) :: xa
858 –    real( kind = DP ), dimension(:) :: ya
859 –    real( kind = DP ), dimension(:) :: yppa
860 –    real( kind = DP ) :: x, y
861 –    real( kind = DP ) :: dy, d2y
862 –    real( kind = DP ) :: del, h, a, b, c, d
863 –    integer :: pp_arraySize
864 –
865 –
866 –    ! this spline code assumes that the x points are equally spaced
867 –    ! do not attempt to use this code if they are not.
868 –    
869 –    
870 –    ! find the closest point with a value below our own:
871 –    j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
872 –
873 –    ! check to make sure we're inside the spline range:
874 –    if ((j.gt.nx).or.(j.lt.1)) then
875 –       write(errMSG,*) "EAM_splint: x is outside bounds of spline: ",x,j
876 –       call handleError(routineName,errMSG)
877 –    endif
878 –    ! check to make sure we haven't screwed up the calculation of j:
879 –    if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then
880 –       if (j.ne.nx) then
881 –        write(errMSG,*) "EAM_splint:",x," x is outside bounding range"
882 –       call handleError(routineName,errMSG)
632         endif
633      endif
634 +  end subroutine do_eam_pair
635  
886 –    del = xa(j+1) - x
887 –    h = xa(j+1) - xa(j)
888 –    
889 –    a = del / h
890 –    b = 1.0E0_DP - a
891 –    c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP
892 –    d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP
893 –    
894 –    y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1)
895 –  
896 –       dy = (ya(j+1)-ya(j))/h &
897 –            - (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
898 –            + (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
899 –  
900 –  
901 –       d2y = a*yppa(j) + b*yppa(j+1)
902 –  
903 –
904 –  end subroutine eam_splint
905 –
906 –
907 –  subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary)
908 –
909 –
910 –    ! yp1 and ypn are the first derivatives of y at the two endpoints
911 –    ! if boundary is 'L' the lower derivative is used
912 –    ! if boundary is 'U' the upper derivative is used
913 –    ! if boundary is 'B' then both derivatives are used
914 –    ! if boundary is anything else, then both derivatives are assumed to be 0
915 –    
916 –    integer :: nx, i, k, max_array_size
917 –    
918 –    real( kind = DP ), dimension(:)        :: xa
919 –    real( kind = DP ), dimension(:)        :: ya
920 –    real( kind = DP ), dimension(:)        :: yppa
921 –    real( kind = DP ), dimension(size(xa)) :: u
922 –    real( kind = DP ) :: yp1,ypn,un,qn,sig,p
923 –    character(len=*) :: boundary
924 –    
925 –    ! make sure the sizes match
926 –    if ((nx /= size(xa)) .or. (nx /= size(ya))) then
927 –       call handleWarning("EAM_SPLINE","Array size mismatch")
928 –    end if
929 –
930 –    if ((boundary.eq.'l').or.(boundary.eq.'L').or. &
931 –         (boundary.eq.'b').or.(boundary.eq.'B')) then
932 –       yppa(1) = -0.5E0_DP
933 –       u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-&
934 –            ya(1))/(xa(2)-xa(1))-yp1)
935 –    else
936 –       yppa(1) = 0.0E0_DP
937 –       u(1)  = 0.0E0_DP
938 –    endif
939 –    
940 –    do i = 2, nx - 1
941 –       sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1))
942 –       p = sig * yppa(i-1) + 2.0E0_DP
943 –       yppa(i) = (sig - 1.0E0_DP) / p
944 –       u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - &
945 –            (ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ &
946 –            (xa(i+1)-xa(i-1)) - sig * u(i-1))/p
947 –    enddo
948 –    
949 –    if ((boundary.eq.'u').or.(boundary.eq.'U').or. &
950 –         (boundary.eq.'b').or.(boundary.eq.'B')) then
951 –       qn = 0.5E0_DP
952 –       un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* &
953 –            (ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1)))
954 –    else
955 –       qn = 0.0E0_DP
956 –       un = 0.0E0_DP
957 –    endif
958 –
959 –    yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP)
960 –    
961 –    do k = nx-1, 1, -1
962 –       yppa(k)=yppa(k)*yppa(k+1)+u(k)
963 –    enddo
964 –
965 –  end subroutine eam_spline
966 –
967 –
968 –
969 –
636   end module eam
971 –
972 –  subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,&
973 –       eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,&
974 –       eam_ident,status)
975 –       use definitions, ONLY : dp
976 –       use eam, ONLY : module_newEAMtype => newEAMtype
977 –    real (kind = dp )                      :: lattice_constant
978 –    integer                                :: eam_nrho
979 –    real (kind = dp )                      :: eam_drho
980 –    integer                                :: eam_nr
981 –    real (kind = dp )                     :: eam_dr
982 –    real (kind = dp )                      :: rcut
983 –    real (kind = dp ), dimension(eam_nr)    :: eam_Z_r
984 –    real (kind = dp ), dimension(eam_nr)   :: eam_rho_r
985 –    real (kind = dp ), dimension(eam_nrho) :: eam_F_rho
986 –    integer                                :: eam_ident
987 –    integer                                :: status
988 –
989 –    
990 –    call module_newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,&
991 –       eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,&
992 –       eam_ident,status)
993 –      
994 – end subroutine newEAMtype

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