44 |
|
use force_globals |
45 |
|
use status |
46 |
|
use atype_module |
47 |
< |
use Vector_class |
47 |
> |
use vector_class |
48 |
|
#ifdef IS_MPI |
49 |
|
use mpiSimulation |
50 |
|
#endif |
63 |
|
|
64 |
|
character(len = 200) :: errMsg |
65 |
|
character(len=*), parameter :: RoutineName = "EAM MODULE" |
66 |
< |
!! Logical that determines if eam arrays should be zeroed |
66 |
> |
!! Logical that determines if eam arrays should be zeroed |
67 |
|
logical :: cleanme = .true. |
68 |
|
logical :: nmflag = .false. |
69 |
|
|
70 |
< |
|
70 |
> |
|
71 |
|
type, private :: EAMtype |
72 |
|
integer :: eam_atype |
73 |
|
real( kind = DP ) :: eam_dr |
77 |
|
real( kind = DP ) :: eam_drho |
78 |
|
real( kind = DP ) :: eam_rcut |
79 |
|
integer :: eam_atype_map |
80 |
< |
|
80 |
> |
|
81 |
|
real( kind = DP ), pointer, dimension(:) :: eam_rvals => null() |
82 |
|
real( kind = DP ), pointer, dimension(:) :: eam_rhovals => null() |
83 |
|
real( kind = DP ), pointer, dimension(:) :: eam_F_rho => null() |
99 |
|
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
100 |
|
|
101 |
|
|
102 |
< |
!! Arrays for MPI storage |
102 |
> |
!! Arrays for MPI storage |
103 |
|
#ifdef IS_MPI |
104 |
|
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
105 |
|
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row |
115 |
|
type, private :: EAMTypeList |
116 |
|
integer :: n_eam_types = 0 |
117 |
|
integer :: currentAddition = 0 |
118 |
< |
|
118 |
> |
|
119 |
|
type (EAMtype), pointer :: EAMParams(:) => null() |
120 |
+ |
integer, pointer :: atidToEAMType(:) => null() |
121 |
|
end type EAMTypeList |
122 |
|
|
123 |
|
|
134 |
|
public :: calc_eam_preforce_Frho |
135 |
|
public :: clean_EAM |
136 |
|
public :: destroyEAMTypes |
137 |
+ |
public :: getEAMCut |
138 |
|
|
139 |
|
contains |
140 |
|
|
141 |
|
|
142 |
|
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
143 |
|
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
144 |
< |
eam_ident,status) |
144 |
> |
c_ident,status) |
145 |
|
real (kind = dp ) :: lattice_constant |
146 |
|
integer :: eam_nrho |
147 |
|
real (kind = dp ) :: eam_drho |
151 |
|
real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
152 |
|
real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
153 |
|
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
154 |
< |
integer :: eam_ident |
154 |
> |
integer :: c_ident |
155 |
|
integer :: status |
156 |
|
|
157 |
< |
integer :: nAtypes |
157 |
> |
integer :: nAtypes,nEAMTypes,myATID |
158 |
|
integer :: maxVals |
159 |
|
integer :: alloc_stat |
160 |
|
integer :: current |
165 |
|
|
166 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
167 |
|
!! Also assume that every member of atypes is a EAM model. |
166 |
– |
|
168 |
|
|
169 |
+ |
|
170 |
|
! check to see if this is the first time into |
171 |
|
if (.not.associated(EAMList%EAMParams)) then |
172 |
< |
call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList) |
173 |
< |
EAMList%n_eam_types = nAtypes |
174 |
< |
allocate(EAMList%EAMParams(nAtypes)) |
172 |
> |
call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList) |
173 |
> |
EAMList%n_eam_types = nEAMtypes |
174 |
> |
allocate(EAMList%EAMParams(nEAMTypes)) |
175 |
> |
nAtypes = getSize(atypes) |
176 |
> |
allocate(EAMList%atidToEAMType(nAtypes)) |
177 |
|
end if |
178 |
|
|
179 |
|
EAMList%currentAddition = EAMList%currentAddition + 1 |
180 |
|
current = EAMList%currentAddition |
177 |
– |
|
181 |
|
|
182 |
+ |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
183 |
+ |
EAMList%atidToEAMType(myATID) = current |
184 |
+ |
|
185 |
|
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
186 |
|
if (alloc_stat /= 0) then |
187 |
|
status = -1 |
188 |
|
return |
189 |
|
end if |
190 |
|
|
191 |
< |
! this is a possible bug, we assume a correspondence between the vector atypes and |
192 |
< |
! EAMAtypes |
187 |
< |
|
188 |
< |
EAMList%EAMParams(current)%eam_atype = eam_ident |
191 |
> |
|
192 |
> |
EAMList%EAMParams(current)%eam_atype = c_ident |
193 |
|
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
194 |
|
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
195 |
|
EAMList%EAMParams(current)%eam_drho = eam_drho |
214 |
|
end do |
215 |
|
if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams) |
216 |
|
eamList%EAMParams => null() |
217 |
< |
|
217 |
> |
|
218 |
|
eamList%n_eam_types = 0 |
219 |
|
eamList%currentAddition = 0 |
220 |
< |
|
220 |
> |
|
221 |
|
end subroutine destroyEAMtypes |
222 |
+ |
|
223 |
+ |
function getEAMCut(atomID) result(cutValue) |
224 |
+ |
integer, intent(in) :: atomID |
225 |
+ |
integer :: eamID |
226 |
+ |
real(kind=dp) :: cutValue |
227 |
+ |
|
228 |
+ |
eamID = EAMList%atidToEAMType(atomID) |
229 |
+ |
cutValue = EAMList%EAMParams(eamID)%eam_rcut |
230 |
|
|
231 |
+ |
end function getEAMCut |
232 |
+ |
|
233 |
|
subroutine init_EAM_FF(status) |
234 |
|
integer :: status |
235 |
|
integer :: i,j |
245 |
|
return |
246 |
|
end if |
247 |
|
|
234 |
– |
|
235 |
– |
do i = 1, EAMList%currentAddition |
248 |
|
|
249 |
< |
! Build array of r values |
249 |
> |
do i = 1, EAMList%currentAddition |
250 |
|
|
251 |
< |
do j = 1,EAMList%EAMParams(i)%eam_nr |
240 |
< |
EAMList%EAMParams(i)%eam_rvals(j) = & |
241 |
< |
real(j-1,kind=dp)* & |
242 |
< |
EAMList%EAMParams(i)%eam_dr |
243 |
< |
end do |
244 |
< |
! Build array of rho values |
245 |
< |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
246 |
< |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
247 |
< |
real(j-1,kind=dp)* & |
248 |
< |
EAMList%EAMParams(i)%eam_drho |
249 |
< |
end do |
250 |
< |
! convert from eV to kcal / mol: |
251 |
< |
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
251 |
> |
! Build array of r values |
252 |
|
|
253 |
< |
! precompute the pair potential and get it into kcal / mol: |
254 |
< |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
255 |
< |
do j = 2, EAMList%EAMParams(i)%eam_nr |
256 |
< |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
257 |
< |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
258 |
< |
enddo |
253 |
> |
do j = 1,EAMList%EAMParams(i)%eam_nr |
254 |
> |
EAMList%EAMParams(i)%eam_rvals(j) = & |
255 |
> |
real(j-1,kind=dp)* & |
256 |
> |
EAMList%EAMParams(i)%eam_dr |
257 |
|
end do |
258 |
< |
|
258 |
> |
! Build array of rho values |
259 |
> |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
260 |
> |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
261 |
> |
real(j-1,kind=dp)* & |
262 |
> |
EAMList%EAMParams(i)%eam_drho |
263 |
> |
end do |
264 |
> |
! convert from eV to kcal / mol: |
265 |
> |
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
266 |
|
|
267 |
< |
do i = 1, EAMList%currentAddition |
268 |
< |
number_r = EAMList%EAMParams(i)%eam_nr |
269 |
< |
number_rho = EAMList%EAMParams(i)%eam_nrho |
270 |
< |
|
271 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
267 |
< |
EAMList%EAMParams(i)%eam_rho_r, & |
268 |
< |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
269 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
270 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
271 |
< |
EAMList%EAMParams(i)%eam_Z_r, & |
272 |
< |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
273 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
274 |
< |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
275 |
< |
EAMList%EAMParams(i)%eam_F_rho, & |
276 |
< |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
277 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
278 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
279 |
< |
EAMList%EAMParams(i)%eam_phi_r, & |
280 |
< |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
281 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
267 |
> |
! precompute the pair potential and get it into kcal / mol: |
268 |
> |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
269 |
> |
do j = 2, EAMList%EAMParams(i)%eam_nr |
270 |
> |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
271 |
> |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
272 |
|
enddo |
273 |
+ |
end do |
274 |
|
|
284 |
– |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
285 |
– |
!! find the smallest rcut for any eam atype |
286 |
– |
! do i = 2, EAMList%currentAddition |
287 |
– |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
288 |
– |
! end do |
275 |
|
|
276 |
< |
! EAM_rcut = current_rcut_max |
277 |
< |
! EAM_rcut_orig = current_rcut_max |
278 |
< |
! do i = 1, EAMList%currentAddition |
279 |
< |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
280 |
< |
! end do |
281 |
< |
!! Allocate arrays for force calculation |
282 |
< |
|
283 |
< |
call allocateEAM(alloc_stat) |
284 |
< |
if (alloc_stat /= 0 ) then |
285 |
< |
write(*,*) "allocateEAM failed" |
286 |
< |
status = -1 |
287 |
< |
return |
288 |
< |
endif |
289 |
< |
|
276 |
> |
do i = 1, EAMList%currentAddition |
277 |
> |
number_r = EAMList%EAMParams(i)%eam_nr |
278 |
> |
number_rho = EAMList%EAMParams(i)%eam_nrho |
279 |
> |
|
280 |
> |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
281 |
> |
EAMList%EAMParams(i)%eam_rho_r, & |
282 |
> |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
283 |
> |
0.0E0_DP, 0.0E0_DP, 'N') |
284 |
> |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
285 |
> |
EAMList%EAMParams(i)%eam_Z_r, & |
286 |
> |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
287 |
> |
0.0E0_DP, 0.0E0_DP, 'N') |
288 |
> |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
289 |
> |
EAMList%EAMParams(i)%eam_F_rho, & |
290 |
> |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
291 |
> |
0.0E0_DP, 0.0E0_DP, 'N') |
292 |
> |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
293 |
> |
EAMList%EAMParams(i)%eam_phi_r, & |
294 |
> |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
295 |
> |
0.0E0_DP, 0.0E0_DP, 'N') |
296 |
> |
enddo |
297 |
> |
|
298 |
> |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
299 |
> |
!! find the smallest rcut for any eam atype |
300 |
> |
! do i = 2, EAMList%currentAddition |
301 |
> |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
302 |
> |
! end do |
303 |
> |
|
304 |
> |
! EAM_rcut = current_rcut_max |
305 |
> |
! EAM_rcut_orig = current_rcut_max |
306 |
> |
! do i = 1, EAMList%currentAddition |
307 |
> |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
308 |
> |
! end do |
309 |
> |
!! Allocate arrays for force calculation |
310 |
> |
|
311 |
> |
call allocateEAM(alloc_stat) |
312 |
> |
if (alloc_stat /= 0 ) then |
313 |
> |
write(*,*) "allocateEAM failed" |
314 |
> |
status = -1 |
315 |
> |
return |
316 |
> |
endif |
317 |
> |
|
318 |
|
end subroutine init_EAM_FF |
319 |
|
|
320 |
< |
!! routine checks to see if array is allocated, deallocates array if allocated |
321 |
< |
!! and then creates the array to the required size |
320 |
> |
!! routine checks to see if array is allocated, deallocates array if allocated |
321 |
> |
!! and then creates the array to the required size |
322 |
|
subroutine allocateEAM(status) |
323 |
|
integer, intent(out) :: status |
324 |
|
|
361 |
|
status = -1 |
362 |
|
return |
363 |
|
end if |
364 |
< |
|
364 |
> |
|
365 |
|
#ifdef IS_MPI |
366 |
|
|
367 |
|
if (allocated(rho_tmp)) deallocate(rho_tmp) |
398 |
|
end if |
399 |
|
|
400 |
|
|
401 |
< |
! Now do column arrays |
401 |
> |
! Now do column arrays |
402 |
|
|
403 |
|
if (allocated(frho_col)) deallocate(frho_col) |
404 |
|
allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
424 |
|
status = -1 |
425 |
|
return |
426 |
|
end if |
427 |
< |
|
427 |
> |
|
428 |
|
#endif |
429 |
|
|
430 |
|
end subroutine allocateEAM |
431 |
|
|
432 |
< |
!! C sets rcut to be the largest cutoff of any atype |
433 |
< |
!! present in this simulation. Doesn't include all atypes |
434 |
< |
!! sim knows about, just those in the simulation. |
432 |
> |
!! C sets rcut to be the largest cutoff of any atype |
433 |
> |
!! present in this simulation. Doesn't include all atypes |
434 |
> |
!! sim knows about, just those in the simulation. |
435 |
|
subroutine setCutoffEAM(rcut, status) |
436 |
|
real(kind=dp) :: rcut |
437 |
|
integer :: status |
444 |
|
|
445 |
|
|
446 |
|
subroutine clean_EAM() |
447 |
< |
|
448 |
< |
! clean non-IS_MPI first |
447 |
> |
|
448 |
> |
! clean non-IS_MPI first |
449 |
|
frho = 0.0_dp |
450 |
|
rho = 0.0_dp |
451 |
|
dfrhodrho = 0.0_dp |
452 |
< |
! clean MPI if needed |
452 |
> |
! clean MPI if needed |
453 |
|
#ifdef IS_MPI |
454 |
|
frho_row = 0.0_dp |
455 |
|
frho_col = 0.0_dp |
473 |
|
|
474 |
|
|
475 |
|
if (present(stat)) stat = 0 |
476 |
< |
|
476 |
> |
|
477 |
|
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
478 |
|
if (alloc_stat /= 0 ) then |
479 |
|
if (present(stat)) stat = -1 |
524 |
|
if (present(stat)) stat = -1 |
525 |
|
return |
526 |
|
end if |
513 |
– |
|
527 |
|
|
528 |
+ |
|
529 |
|
end subroutine allocate_EAMType |
530 |
|
|
531 |
|
|
543 |
|
if(associated(thisEAMType%eam_F_rho)) deallocate(thisEAMType%eam_F_rho) |
544 |
|
if(associated(thisEAMType%eam_rhovals)) deallocate(thisEAMType%eam_rhovals) |
545 |
|
if(associated(thisEAMType%eam_rvals)) deallocate(thisEAMType%eam_rvals) |
546 |
< |
|
546 |
> |
|
547 |
|
end subroutine deallocate_EAMType |
548 |
|
|
549 |
< |
!! Calculates rho_r |
549 |
> |
!! Calculates rho_r |
550 |
|
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
551 |
|
integer :: atom1,atom2 |
552 |
|
real(kind = dp), dimension(3) :: d |
560 |
|
! we don't use the derivatives, dummy variables |
561 |
|
real( kind = dp) :: drho,d2rho |
562 |
|
integer :: eam_err |
563 |
< |
|
563 |
> |
|
564 |
|
integer :: myid_atom1 |
565 |
|
integer :: myid_atom2 |
566 |
|
|
567 |
< |
! check to see if we need to be cleaned at the start of a force loop |
554 |
< |
|
567 |
> |
! check to see if we need to be cleaned at the start of a force loop |
568 |
|
|
569 |
|
|
570 |
|
|
571 |
+ |
|
572 |
|
#ifdef IS_MPI |
573 |
|
myid_atom1 = atid_Row(atom1) |
574 |
|
myid_atom2 = atid_Col(atom2) |
588 |
|
r, rho_i_at_j,drho,d2rho) |
589 |
|
|
590 |
|
|
591 |
< |
|
591 |
> |
|
592 |
|
#ifdef IS_MPI |
593 |
|
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
594 |
|
#else |
595 |
|
rho(atom2) = rho(atom2) + rho_i_at_j |
596 |
|
#endif |
597 |
< |
! write(*,*) atom1,atom2,r,rho_i_at_j |
598 |
< |
endif |
597 |
> |
! write(*,*) atom1,atom2,r,rho_i_at_j |
598 |
> |
endif |
599 |
|
|
600 |
< |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
601 |
< |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
602 |
< |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
603 |
< |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
604 |
< |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
605 |
< |
r, rho_j_at_i,drho,d2rho) |
606 |
< |
|
607 |
< |
|
608 |
< |
|
609 |
< |
|
600 |
> |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
601 |
> |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
602 |
> |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
603 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
604 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
605 |
> |
r, rho_j_at_i,drho,d2rho) |
606 |
> |
|
607 |
> |
|
608 |
> |
|
609 |
> |
|
610 |
|
#ifdef IS_MPI |
611 |
< |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
611 |
> |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
612 |
|
#else |
613 |
< |
rho(atom1) = rho(atom1) + rho_j_at_i |
613 |
> |
rho(atom1) = rho(atom1) + rho_j_at_i |
614 |
|
#endif |
615 |
< |
endif |
615 |
> |
endif |
616 |
|
|
617 |
|
|
618 |
|
|
635 |
|
integer :: me |
636 |
|
integer :: n_rho_points |
637 |
|
|
638 |
< |
|
638 |
> |
|
639 |
|
cleanme = .true. |
640 |
|
!! Scatter the electron density from pre-pair calculation back to local atoms |
641 |
|
#ifdef IS_MPI |
642 |
|
call scatter(rho_row,rho,plan_atom_row,eam_err) |
643 |
|
if (eam_err /= 0 ) then |
644 |
< |
write(errMsg,*) " Error scattering rho_row into rho" |
645 |
< |
call handleError(RoutineName,errMesg) |
646 |
< |
endif |
644 |
> |
write(errMsg,*) " Error scattering rho_row into rho" |
645 |
> |
call handleError(RoutineName,errMesg) |
646 |
> |
endif |
647 |
|
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
648 |
|
if (eam_err /= 0 ) then |
649 |
< |
write(errMsg,*) " Error scattering rho_col into rho" |
650 |
< |
call handleError(RoutineName,errMesg) |
651 |
< |
endif |
649 |
> |
write(errMsg,*) " Error scattering rho_col into rho" |
650 |
> |
call handleError(RoutineName,errMesg) |
651 |
> |
endif |
652 |
|
|
653 |
< |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
653 |
> |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
654 |
|
#endif |
655 |
|
|
656 |
|
|
657 |
|
|
658 |
< |
!! Calculate F(rho) and derivative |
658 |
> |
!! Calculate F(rho) and derivative |
659 |
|
do atom = 1, nlocal |
660 |
|
me = atid(atom) |
661 |
|
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
685 |
|
|
686 |
|
enddo |
687 |
|
|
674 |
– |
|
688 |
|
|
689 |
+ |
|
690 |
|
#ifdef IS_MPI |
691 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
692 |
|
call gather(frho,frho_row,plan_atom_row, eam_err) |
716 |
|
endif |
717 |
|
#endif |
718 |
|
|
719 |
< |
|
719 |
> |
|
720 |
|
end subroutine calc_eam_preforce_Frho |
721 |
|
|
722 |
|
|
734 |
|
real( kind = dp ), intent(inout), dimension(3) :: fpair |
735 |
|
|
736 |
|
logical, intent(in) :: do_pot |
737 |
< |
|
737 |
> |
|
738 |
|
real( kind = dp ) :: drdx,drdy,drdz |
739 |
|
real( kind = dp ) :: d2 |
740 |
|
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
752 |
|
integer :: mytype_atom1 |
753 |
|
integer :: mytype_atom2 |
754 |
|
|
755 |
< |
!Local Variables |
742 |
< |
|
743 |
< |
! write(*,*) "Frho: ", Frho(atom1) |
755 |
> |
!Local Variables |
756 |
|
|
757 |
+ |
! write(*,*) "Frho: ", Frho(atom1) |
758 |
+ |
|
759 |
|
phab = 0.0E0_DP |
760 |
|
dvpdr = 0.0E0_DP |
761 |
|
d2vpdrdr = 0.0E0_DP |
773 |
|
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
774 |
|
! get type specific cutoff for atom 2 |
775 |
|
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
776 |
< |
|
776 |
> |
|
777 |
|
drdx = d(1)/rij |
778 |
|
drdy = d(2)/rij |
779 |
|
drdz = d(3)/rij |
780 |
< |
|
780 |
> |
|
781 |
|
if (rij.lt.rci) then |
782 |
|
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
783 |
|
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
799 |
|
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
800 |
|
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
801 |
|
rij, rhb,drhb,d2rhb) |
802 |
< |
|
802 |
> |
|
803 |
|
!! Calculate Phi(r) for atom2. |
804 |
|
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
805 |
|
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
817 |
|
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
818 |
|
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
819 |
|
endif |
820 |
< |
|
820 |
> |
|
821 |
|
if (rij.lt.rcj) then |
822 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
823 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
827 |
|
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
828 |
|
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
829 |
|
endif |
830 |
< |
|
830 |
> |
|
831 |
|
drhoidr = drha |
832 |
|
drhojdr = drhb |
833 |
|
|
842 |
|
#else |
843 |
|
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
844 |
|
+ dvpdr |
845 |
< |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
845 |
> |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
846 |
|
#endif |
847 |
|
|
848 |
|
fx = dudr * drdx |
859 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
860 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
861 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
862 |
< |
|
862 |
> |
|
863 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
864 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
865 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
872 |
|
f(1,atom1) = f(1,atom1) + fx |
873 |
|
f(2,atom1) = f(2,atom1) + fy |
874 |
|
f(3,atom1) = f(3,atom1) + fz |
875 |
< |
|
875 |
> |
|
876 |
|
f(1,atom2) = f(1,atom2) - fx |
877 |
|
f(2,atom2) = f(2,atom2) - fy |
878 |
|
f(3,atom2) = f(3,atom2) - fz |
879 |
|
#endif |
880 |
< |
|
880 |
> |
|
881 |
|
vpair = vpair + phab |
882 |
|
#ifdef IS_MPI |
883 |
|
id1 = AtomRowToGlobal(atom1) |
886 |
|
id1 = atom1 |
887 |
|
id2 = atom2 |
888 |
|
#endif |
889 |
< |
|
889 |
> |
|
890 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
891 |
< |
|
891 |
> |
|
892 |
|
fpair(1) = fpair(1) + fx |
893 |
|
fpair(2) = fpair(2) + fy |
894 |
|
fpair(3) = fpair(3) + fz |
895 |
< |
|
895 |
> |
|
896 |
|
endif |
897 |
< |
|
897 |
> |
|
898 |
|
if (nmflag) then |
899 |
|
|
900 |
|
drhoidr = drha |
908 |
|
d2rhojdrdr*dfrhodrho_row(atom1) + & |
909 |
|
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
910 |
|
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
911 |
< |
|
911 |
> |
|
912 |
|
#else |
913 |
|
|
914 |
|
d2 = d2vpdrdr + & |
918 |
|
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
919 |
|
#endif |
920 |
|
end if |
921 |
< |
|
922 |
< |
endif |
921 |
> |
|
922 |
> |
endif |
923 |
|
end subroutine do_eam_pair |
924 |
|
|
925 |
|
|
934 |
|
real( kind = DP ) :: del, h, a, b, c, d |
935 |
|
integer :: pp_arraySize |
936 |
|
|
937 |
< |
|
937 |
> |
|
938 |
|
! this spline code assumes that the x points are equally spaced |
939 |
|
! do not attempt to use this code if they are not. |
940 |
< |
|
941 |
< |
|
940 |
> |
|
941 |
> |
|
942 |
|
! find the closest point with a value below our own: |
943 |
|
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
944 |
|
|
950 |
|
! check to make sure we haven't screwed up the calculation of j: |
951 |
|
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
952 |
|
if (j.ne.nx) then |
953 |
< |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
954 |
< |
call handleError(routineName,errMSG) |
953 |
> |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
954 |
> |
call handleError(routineName,errMSG) |
955 |
|
endif |
956 |
|
endif |
957 |
|
|
958 |
|
del = xa(j+1) - x |
959 |
|
h = xa(j+1) - xa(j) |
960 |
< |
|
960 |
> |
|
961 |
|
a = del / h |
962 |
|
b = 1.0E0_DP - a |
963 |
|
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
964 |
|
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
965 |
< |
|
965 |
> |
|
966 |
|
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
953 |
– |
|
954 |
– |
dy = (ya(j+1)-ya(j))/h & |
955 |
– |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
956 |
– |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
957 |
– |
|
958 |
– |
|
959 |
– |
d2y = a*yppa(j) + b*yppa(j+1) |
960 |
– |
|
967 |
|
|
968 |
+ |
dy = (ya(j+1)-ya(j))/h & |
969 |
+ |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
970 |
+ |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
971 |
+ |
|
972 |
+ |
|
973 |
+ |
d2y = a*yppa(j) + b*yppa(j+1) |
974 |
+ |
|
975 |
+ |
|
976 |
|
end subroutine eam_splint |
977 |
|
|
978 |
|
|
984 |
|
! if boundary is 'U' the upper derivative is used |
985 |
|
! if boundary is 'B' then both derivatives are used |
986 |
|
! if boundary is anything else, then both derivatives are assumed to be 0 |
987 |
< |
|
987 |
> |
|
988 |
|
integer :: nx, i, k, max_array_size |
989 |
< |
|
989 |
> |
|
990 |
|
real( kind = DP ), dimension(:) :: xa |
991 |
|
real( kind = DP ), dimension(:) :: ya |
992 |
|
real( kind = DP ), dimension(:) :: yppa |
993 |
|
real( kind = DP ), dimension(size(xa)) :: u |
994 |
|
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
995 |
|
character(len=*) :: boundary |
996 |
< |
|
996 |
> |
|
997 |
|
! make sure the sizes match |
998 |
|
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
999 |
|
call handleWarning("EAM_SPLINE","Array size mismatch") |
1008 |
|
yppa(1) = 0.0E0_DP |
1009 |
|
u(1) = 0.0E0_DP |
1010 |
|
endif |
1011 |
< |
|
1011 |
> |
|
1012 |
|
do i = 2, nx - 1 |
1013 |
|
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
1014 |
|
p = sig * yppa(i-1) + 2.0E0_DP |
1017 |
|
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
1018 |
|
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
1019 |
|
enddo |
1020 |
< |
|
1020 |
> |
|
1021 |
|
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
1022 |
|
(boundary.eq.'b').or.(boundary.eq.'B')) then |
1023 |
|
qn = 0.5E0_DP |
1029 |
|
endif |
1030 |
|
|
1031 |
|
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
1032 |
< |
|
1032 |
> |
|
1033 |
|
do k = nx-1, 1, -1 |
1034 |
|
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
1035 |
|
enddo |