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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 2717 by gezelter, Mon Apr 17 21:49:12 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  
122   contains
123  
138 –
124    subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,&
125 <       eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,&
141 <       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  
162 –
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.
165 –  
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
176 –    
160  
161 <    call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat)
162 <    if (alloc_stat /= 0) then
180 <       status = -1
181 <       return
182 <    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
185 <    ! EAMAtypes
186 <      
187 <    EAMList%EAMParams(current)%eam_atype    = eam_ident
164 >    EAMList%EAMParams(current)%eam_atype    = c_ident
165      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
166      EAMList%EAMParams(current)%eam_rcut     = rcut
167 <    EAMList%EAMParams(current)%eam_Z_r      = eam_Z_r
168 <    EAMList%EAMParams(current)%eam_rho_r    = eam_rho_r
169 <    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  
209 –
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
242 <
243 <
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
242 >    
243 >    !! Allocate arrays for force calculation
244      
287 –  end subroutine init_EAM_FF
288 –
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 –
245   #ifdef IS_MPI
295 –    integer :: nAtomsInRow
296 –    integer :: nAtomsInCol
297 – #endif
298 –    integer :: alloc_stat
299 –
300 –
301 –    status = 0
302 – #ifdef IS_MPI
246      nAtomsInRow = getNatomsInRow(plan_atom_row)
247      nAtomsInCol = getNatomsInCol(plan_atom_col)
248   #endif
# Line 310 | 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 324 | Line 268 | contains
268         return
269      end if
270  
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 –    
271   #ifdef IS_MPI
272  
273      if (allocated(rho_tmp)) deallocate(rho_tmp)
# Line 340 | Line 277 | contains
277         return
278      end if
279  
343 –
280      if (allocated(frho_row)) deallocate(frho_row)
281      allocate(frho_row(nAtomsInRow),stat=alloc_stat)
282      if (alloc_stat /= 0) then
# Line 359 | Line 295 | contains
295         status = -1
296         return
297      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
298  
299 +    ! Now do column arrays
300  
370 – ! Now do column arrays
371 –
301      if (allocated(frho_col)) deallocate(frho_col)
302      allocate(frho_col(nAtomsInCol),stat=alloc_stat)
303      if (alloc_stat /= 0) then
# Line 387 | Line 316 | contains
316         status = -1
317         return
318      end if
319 <    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 <  
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
402 < !! present in this simulation. Doesn't include all atypes
403 < !! sim knows about, just those in the simulation.
404 <  subroutine setCutoffEAM(rcut, status)
324 >  subroutine setCutoffEAM(rcut)
325      real(kind=dp) :: rcut
406 –    integer :: status
407 –    status = 0
408 –
326      EAM_rcut = rcut
410 –
327    end subroutine setCutoffEAM
328  
413 –
414 –
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 430 | Line 344 | contains
344   #endif
345    end subroutine clean_EAM
346  
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 –
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)  
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 <  
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 525 | 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
528 –
529 –    ! we don't use the derivatives, dummy variables
530 –    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
537 <      
373 >    ! check to see if we need to be cleaned at the start of a force loop
374  
539 –
540 –
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 +    Myid_atom1 = Eamlist%atidtoeamtype(Atid1)
384 +    Myid_atom2 = Eamlist%atidtoeamtype(Atid2)
385 +
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  
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 –      
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
567 <       endif
396 >    endif
397  
398 <       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)
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  
586 –
587 –
588 –
589 –
590 –
410    end subroutine calc_eam_prepair_rho
411  
412  
594 –
595 –
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
605 <    integer :: n_rho_points
421 >    integer :: me, atid1
422  
607 –  
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 <
626 <
627 < !! 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
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
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
652 –       d2frhodrhodrho(atom) = u2
451         pot = pot + u
654 –
452      enddo
453  
657 –  
658 –
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 674 | Line 469 | contains
469      if (eam_err /=  0) then
470         call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure")
471      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
472   #endif
473  
688 –  
689 –  end subroutine calc_eam_preforce_Frho
474  
475 <
476 <
693 <
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 703 | 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
711 <    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
717 <    real( kind = dp ) :: Fx,Fy,Fz
718 <    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  
724 – !Local Variables
725 –    
726 –   ! write(*,*) "Frho: ", Frho(atom1)
727 –
505      phab = 0.0E0_DP
506      dvpdr = 0.0E0_DP
730 –    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, &
776 <               EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, &
777 <               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)))
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)))
563         endif
564 <      
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)))
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)))
569         endif
570 <      
570 >
571         drhoidr = drha
572         drhojdr = drhb
573  
803 –       d2rhoidrdr = d2rha
804 –       d2rhojdrdr = d2rhb
805 –
806 –
574   #ifdef IS_MPI
575         dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) &
576              + dvpdr
# Line 811 | Line 578 | contains
578   #else
579         dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) &
580              + dvpdr
814 –      ! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2)
581   #endif
582  
583         fx = dudr * drdx
# Line 821 | 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 841 | 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 855 | 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
864 –          
865 –       endif
866 –    
867 –       if (nmflag) then
631  
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)
632         endif
633      endif
634 +  end subroutine do_eam_pair
635  
927 –    del = xa(j+1) - x
928 –    h = xa(j+1) - xa(j)
929 –    
930 –    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 –  
944 –
945 –  end subroutine eam_splint
946 –
947 –
948 –  subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary)
949 –
950 –
951 –    ! yp1 and ypn are the first derivatives of y at the two endpoints
952 –    ! 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
956 –    
957 –    integer :: nx, i, k, max_array_size
958 –    
959 –    real( kind = DP ), dimension(:)        :: xa
960 –    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
965 –    
966 –    ! make sure the sizes match
967 –    if ((nx /= size(xa)) .or. (nx /= size(ya))) then
968 –       call handleWarning("EAM_SPLINE","Array size mismatch")
969 –    end if
970 –
971 –    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
980 –    
981 –    do i = 2, nx - 1
982 –       sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1))
983 –       p = sig * yppa(i-1) + 2.0E0_DP
984 –       yppa(i) = (sig - 1.0E0_DP) / p
985 –       u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - &
986 –            (ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ &
987 –            (xa(i+1)-xa(i-1)) - sig * u(i-1))/p
988 –    enddo
989 –    
990 –    if ((boundary.eq.'u').or.(boundary.eq.'U').or. &
991 –         (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
999 –
1000 –    yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP)
1001 –    
1002 –    do k = nx-1, 1, -1
1003 –       yppa(k)=yppa(k)*yppa(k+1)+u(k)
1004 –    enddo
1005 –
1006 –  end subroutine eam_spline
1007 –
636   end module eam

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