4 |
|
use force_globals |
5 |
|
use status |
6 |
|
use atype_module |
7 |
< |
#ifdef MPI |
7 |
> |
use Vector_class |
8 |
> |
#ifdef IS_MPI |
9 |
|
use mpiSimulation |
10 |
|
#endif |
11 |
|
implicit none |
15 |
|
logical, save :: EAM_FF_initialized = .false. |
16 |
|
integer, save :: EAM_Mixing_Policy |
17 |
|
real(kind = dp), save :: EAM_rcut |
18 |
+ |
logical, save :: haveRcut = .false. |
19 |
|
|
20 |
+ |
character(len = statusMsgSize) :: errMesg |
21 |
+ |
integer :: eam_err |
22 |
+ |
|
23 |
|
character(len = 200) :: errMsg |
24 |
|
character(len=*), parameter :: RoutineName = "EAM MODULE" |
25 |
+ |
!! Logical that determines if eam arrays should be zeroed |
26 |
|
logical :: cleanme = .true. |
27 |
+ |
logical :: nmflag = .false. |
28 |
|
|
22 |
– |
|
29 |
|
|
30 |
|
type, private :: EAMtype |
31 |
|
integer :: eam_atype |
55 |
|
real( kind = dp), dimension(:), allocatable :: rho |
56 |
|
|
57 |
|
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
58 |
< |
! real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
58 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
59 |
|
|
60 |
|
|
61 |
|
!! Arrays for MPI storage |
62 |
< |
#ifdef MPI |
63 |
< |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_col |
64 |
< |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_row |
65 |
< |
real( kind = dp), dimension(:), allocatable :: frho_row |
66 |
< |
real( kind = dp), dimension(:), allocatable :: frho_col |
67 |
< |
real( kind = dp), dimension(:), allocatable :: rho_row |
68 |
< |
real( kind = dp), dimension(:), allocatable :: rho_col |
69 |
< |
|
62 |
> |
#ifdef IS_MPI |
63 |
> |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
64 |
> |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row |
65 |
> |
real( kind = dp),save, dimension(:), allocatable :: frho_row |
66 |
> |
real( kind = dp),save, dimension(:), allocatable :: frho_col |
67 |
> |
real( kind = dp),save, dimension(:), allocatable :: rho_row |
68 |
> |
real( kind = dp),save, dimension(:), allocatable :: rho_col |
69 |
> |
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 |
72 |
|
#endif |
73 |
|
|
74 |
|
type, private :: EAMTypeList |
79 |
|
end type EAMTypeList |
80 |
|
|
81 |
|
|
82 |
< |
type (eamTypeList) :: EAMList |
82 |
> |
type (eamTypeList), save :: EAMList |
83 |
|
|
84 |
|
!! standard eam stuff |
85 |
|
|
86 |
|
|
87 |
|
public :: init_EAM_FF |
88 |
< |
! public :: EAM_new_rcut |
89 |
< |
! public :: do_EAM_pair |
88 |
> |
public :: setCutoffEAM |
89 |
> |
public :: do_eam_pair |
90 |
|
public :: newEAMtype |
91 |
+ |
public :: calc_eam_prepair_rho |
92 |
+ |
public :: calc_eam_preforce_Frho |
93 |
+ |
public :: clean_EAM |
94 |
|
|
84 |
– |
|
85 |
– |
|
95 |
|
contains |
96 |
|
|
97 |
|
|
115 |
|
integer :: alloc_stat |
116 |
|
integer :: current |
117 |
|
integer,pointer :: Matchlist(:) => null() |
118 |
+ |
|
119 |
|
status = 0 |
120 |
|
|
121 |
+ |
|
122 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
123 |
|
!! Also assume that every member of atypes is a EAM model. |
124 |
|
|
134 |
|
current = EAMList%currentAddition |
135 |
|
|
136 |
|
|
137 |
< |
!call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
137 |
> |
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
138 |
|
if (alloc_stat /= 0) then |
139 |
|
status = -1 |
140 |
|
return |
141 |
|
end if |
142 |
|
|
132 |
– |
|
143 |
|
! this is a possible bug, we assume a correspondence between the vector atypes and |
144 |
|
! EAMAtypes |
145 |
|
|
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 |
152 |
|
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 |
165 |
|
integer :: alloc_stat |
166 |
|
integer :: number_r, number_rho |
167 |
|
|
168 |
+ |
|
169 |
+ |
status = 0 |
170 |
+ |
if (EAMList%currentAddition == 0) then |
171 |
+ |
call handleError("init_EAM_FF","No members in EAMList") |
172 |
+ |
status = -1 |
173 |
+ |
return |
174 |
+ |
end if |
175 |
+ |
|
176 |
+ |
|
177 |
|
do i = 1, EAMList%currentAddition |
158 |
– |
|
159 |
– |
EAMList%EAMParams(i)%eam_rvals(1:EAMList%EAMParams(i)%eam_nr) = & |
160 |
– |
real(EAMList%EAMParams(i)%eam_nr,kind=dp)* & |
161 |
– |
EAMList%EAMParams(i)%eam_dr |
178 |
|
|
179 |
< |
EAMList%EAMParams(i)%eam_rhovals(1:EAMList%EAMParams(i)%eam_nrho) = & |
164 |
< |
real(EAMList%EAMParams(i)%eam_nrho,kind=dp)* & |
165 |
< |
EAMList%EAMParams(i)%eam_drho |
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 = 0.0E0_DP |
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 |
222 |
|
EAMList%EAMParams(i)%eam_phi_r_pp, & |
223 |
|
0.0E0_DP, 0.0E0_DP, 'N') |
224 |
|
enddo |
199 |
– |
|
200 |
– |
current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
201 |
– |
!! find the smallest rcut |
202 |
– |
do i = 2, EAMList%currentAddition |
203 |
– |
current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
204 |
– |
end do |
225 |
|
|
226 |
< |
EAM_rcut = current_rcut_max |
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 |
210 |
– |
|
211 |
– |
|
237 |
|
!! Allocate arrays for force calculation |
238 |
< |
call allocateEAM(alloc_stat) |
239 |
< |
if (alloc_stat /= 0 ) then |
240 |
< |
status = -1 |
241 |
< |
return |
242 |
< |
endif |
243 |
< |
|
238 |
> |
|
239 |
> |
call allocateEAM(alloc_stat) |
240 |
> |
if (alloc_stat /= 0 ) then |
241 |
> |
write(*,*) "allocateEAM failed" |
242 |
> |
status = -1 |
243 |
> |
return |
244 |
> |
endif |
245 |
> |
|
246 |
|
end subroutine init_EAM_FF |
247 |
|
|
248 |
|
!! routine checks to see if array is allocated, deallocates array if allocated |
250 |
|
subroutine allocateEAM(status) |
251 |
|
integer, intent(out) :: status |
252 |
|
|
253 |
< |
integer :: nlocal |
227 |
< |
#ifdef MPI |
253 |
> |
#ifdef IS_MPI |
254 |
|
integer :: nrow |
255 |
|
integer :: ncol |
256 |
|
#endif |
257 |
|
integer :: alloc_stat |
258 |
|
|
259 |
|
|
260 |
< |
nlocal = getNlocal() |
261 |
< |
|
236 |
< |
#ifdef MPI |
260 |
> |
status = 0 |
261 |
> |
#ifdef IS_MPI |
262 |
|
nrow = getNrow(plan_row) |
263 |
|
ncol = getNcol(plan_col) |
264 |
|
#endif |
275 |
|
status = -1 |
276 |
|
return |
277 |
|
end if |
278 |
+ |
|
279 |
|
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
280 |
|
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
281 |
|
if (alloc_stat /= 0) then |
282 |
|
status = -1 |
283 |
|
return |
284 |
|
end if |
285 |
+ |
|
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 |
|
|
293 |
< |
#ifdef MPI |
293 |
> |
#ifdef IS_MPI |
294 |
|
|
295 |
+ |
if (allocated(rho_tmp)) deallocate(rho_tmp) |
296 |
+ |
allocate(rho_tmp(nlocal),stat=alloc_stat) |
297 |
+ |
if (alloc_stat /= 0) then |
298 |
+ |
status = -1 |
299 |
+ |
return |
300 |
+ |
end if |
301 |
+ |
|
302 |
+ |
|
303 |
|
if (allocated(frho_row)) deallocate(frho_row) |
304 |
|
allocate(frho_row(nrow),stat=alloc_stat) |
305 |
|
if (alloc_stat /= 0) then |
318 |
|
status = -1 |
319 |
|
return |
320 |
|
end if |
321 |
+ |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
322 |
+ |
allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat) |
323 |
+ |
if (alloc_stat /= 0) then |
324 |
+ |
status = -1 |
325 |
+ |
return |
326 |
+ |
end if |
327 |
|
|
328 |
+ |
|
329 |
|
! Now do column arrays |
330 |
|
|
331 |
|
if (allocated(frho_col)) deallocate(frho_col) |
346 |
|
status = -1 |
347 |
|
return |
348 |
|
end if |
349 |
< |
|
349 |
> |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
350 |
> |
allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat) |
351 |
> |
if (alloc_stat /= 0) then |
352 |
> |
status = -1 |
353 |
> |
return |
354 |
> |
end if |
355 |
> |
|
356 |
|
#endif |
357 |
|
|
358 |
|
end subroutine allocateEAM |
359 |
|
|
360 |
+ |
!! 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) |
364 |
+ |
real(kind=dp) :: rcut |
365 |
+ |
integer :: status |
366 |
+ |
status = 0 |
367 |
|
|
368 |
< |
subroutine clean_EAM() |
368 |
> |
EAM_rcut = rcut |
369 |
|
|
370 |
< |
! clean non-MPI first |
370 |
> |
end subroutine setCutoffEAM |
371 |
> |
|
372 |
> |
|
373 |
> |
|
374 |
> |
subroutine clean_EAM() |
375 |
> |
|
376 |
> |
! clean non-IS_MPI first |
377 |
|
frho = 0.0_dp |
378 |
|
rho = 0.0_dp |
379 |
|
dfrhodrho = 0.0_dp |
380 |
|
! clean MPI if needed |
381 |
< |
#ifdef MPI |
381 |
> |
#ifdef IS_MPI |
382 |
|
frho_row = 0.0_dp |
383 |
|
frho_col = 0.0_dp |
384 |
|
rho_row = 0.0_dp |
385 |
|
rho_col = 0.0_dp |
386 |
+ |
rho_tmp = 0.0_dp |
387 |
|
dfrhodrho_row = 0.0_dp |
388 |
|
dfrhodrho_col = 0.0_dp |
389 |
|
#endif |
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), pointer :: thisEAMType |
397 |
> |
type (EAMType) :: thisEAMType |
398 |
|
integer, optional :: stat |
399 |
|
integer :: alloc_stat |
400 |
|
|
489 |
|
real( kind = dp) :: drho,d2rho |
490 |
|
integer :: eam_err |
491 |
|
|
492 |
< |
if (cleanme) call clean_EAM |
493 |
< |
cleanme = .false. |
492 |
> |
integer :: myid_atom1 |
493 |
> |
integer :: myid_atom2 |
494 |
|
|
495 |
< |
call calc_eam_rho(r,rho_i_at_j,drho,d2rho,atom1) |
495 |
> |
! check to see if we need to be cleaned at the start of a force loop |
496 |
> |
|
497 |
|
|
498 |
< |
#ifdef MPI |
499 |
< |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
498 |
> |
|
499 |
> |
|
500 |
> |
#ifdef IS_MPI |
501 |
> |
myid_atom1 = atid_Row(atom1) |
502 |
> |
myid_atom2 = atid_Col(atom2) |
503 |
|
#else |
504 |
< |
rho(atom2) = rho(atom2) + rho_i_at_j |
504 |
> |
myid_atom1 = atid(atom1) |
505 |
> |
myid_atom2 = atid(atom2) |
506 |
|
#endif |
507 |
|
|
508 |
< |
call calc_eam_rho(r,rho_j_at_i,drho,d2rho,atom2) |
508 |
> |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
509 |
|
|
510 |
< |
#ifdef MPI |
511 |
< |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
510 |
> |
|
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) |
517 |
> |
|
518 |
> |
|
519 |
> |
|
520 |
> |
#ifdef IS_MPI |
521 |
> |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
522 |
|
#else |
523 |
< |
rho(atom1) = rho(atom1) + rho_j_at_i |
523 |
> |
rho(atom2) = rho(atom2) + rho_i_at_j |
524 |
|
#endif |
525 |
+ |
! write(*,*) atom1,atom2,r,rho_i_at_j |
526 |
+ |
endif |
527 |
+ |
|
528 |
+ |
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) |
534 |
+ |
|
535 |
+ |
|
536 |
+ |
|
537 |
+ |
|
538 |
+ |
#ifdef IS_MPI |
539 |
+ |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
540 |
+ |
#else |
541 |
+ |
rho(atom1) = rho(atom1) + rho_j_at_i |
542 |
+ |
#endif |
543 |
+ |
endif |
544 |
+ |
|
545 |
+ |
|
546 |
+ |
|
547 |
+ |
|
548 |
+ |
|
549 |
+ |
|
550 |
|
end subroutine calc_eam_prepair_rho |
551 |
|
|
552 |
< |
!! Calculate the functional F(rho) for all atoms |
553 |
< |
subroutine calc_eam_prepair_Frho(nlocal,pot) |
552 |
> |
|
553 |
> |
|
554 |
> |
|
555 |
> |
!! Calculate the functional F(rho) for all local atoms |
556 |
> |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
557 |
|
integer :: nlocal |
558 |
|
real(kind=dp) :: pot |
559 |
|
integer :: i,j |
560 |
+ |
integer :: atom |
561 |
|
real(kind=dp) :: U,U1,U2 |
562 |
|
integer :: atype1 |
563 |
< |
! reset clean forces to be true at top of calc rho. |
564 |
< |
cleanme = .true. |
563 |
> |
integer :: me |
564 |
> |
integer :: n_rho_points |
565 |
|
|
566 |
< |
!! Scatter the electron density in pre-pair |
567 |
< |
#ifdef MPI |
566 |
> |
|
567 |
> |
cleanme = .true. |
568 |
> |
!! Scatter the electron density from pre-pair calculation back to local atoms |
569 |
> |
#ifdef IS_MPI |
570 |
|
call scatter(rho_row,rho,plan_row,eam_err) |
571 |
|
if (eam_err /= 0 ) then |
572 |
|
write(errMsg,*) " Error scattering rho_row into rho" |
573 |
|
call handleError(RoutineName,errMesg) |
574 |
|
endif |
575 |
< |
call scatter(rho_col,rho,plan_col,eam_err) |
575 |
> |
call scatter(rho_col,rho_tmp,plan_col,eam_err) |
576 |
|
if (eam_err /= 0 ) then |
577 |
|
write(errMsg,*) " Error scattering rho_col into rho" |
578 |
|
call handleError(RoutineName,errMesg) |
579 |
|
endif |
580 |
+ |
|
581 |
+ |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
582 |
|
#endif |
583 |
|
|
468 |
– |
do i = 1, nlocal |
469 |
– |
call calc_eam_frho(rho(i),u,u1,u2,atype1) |
470 |
– |
frho(i) = u |
471 |
– |
dfrhodrho(i) = u1 |
472 |
– |
! d2frhodrhodrho(i) = u2 |
473 |
– |
pot = pot + u |
474 |
– |
enddo |
584 |
|
|
585 |
< |
#ifdef MPI |
586 |
< |
!! communicate f(rho) and derivatives |
585 |
> |
|
586 |
> |
!! Calculate F(rho) and derivative |
587 |
> |
do atom = 1, nlocal |
588 |
> |
me = atid(atom) |
589 |
> |
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 |
607 |
> |
|
608 |
> |
|
609 |
> |
frho(atom) = u |
610 |
> |
dfrhodrho(atom) = u1 |
611 |
> |
d2frhodrhodrho(atom) = u2 |
612 |
> |
pot = pot + u |
613 |
> |
|
614 |
> |
enddo |
615 |
> |
|
616 |
> |
|
617 |
> |
|
618 |
> |
#ifdef IS_MPI |
619 |
> |
!! communicate f(rho) and derivatives back into row and column arrays |
620 |
|
call gather(frho,frho_row,plan_row, eam_err) |
621 |
|
if (eam_err /= 0) then |
622 |
|
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
634 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
635 |
|
endif |
636 |
|
|
637 |
+ |
|
638 |
+ |
|
639 |
+ |
|
640 |
+ |
|
641 |
|
if (nmflag) then |
642 |
|
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
643 |
|
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
644 |
|
endif |
645 |
|
#endif |
646 |
|
|
647 |
+ |
|
648 |
+ |
end subroutine calc_eam_preforce_Frho |
649 |
|
|
502 |
– |
end subroutine calc_eam_prepair_Frho |
650 |
|
|
651 |
|
|
652 |
|
|
653 |
< |
|
654 |
< |
subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
655 |
< |
!Arguments |
653 |
> |
!! Does EAM pairwise Force calculation. |
654 |
> |
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
655 |
> |
pot, f, do_pot) |
656 |
> |
!Arguments |
657 |
|
integer, intent(in) :: atom1, atom2 |
658 |
|
real( kind = dp ), intent(in) :: rij, r2 |
659 |
< |
real( kind = dp ) :: pot |
660 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
659 |
> |
real( kind = dp ) :: pot, sw, vpair |
660 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
661 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
662 |
< |
logical, intent(in) :: do_pot, do_stress |
662 |
> |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
663 |
|
|
664 |
+ |
logical, intent(in) :: do_pot |
665 |
+ |
|
666 |
|
real( kind = dp ) :: drdx,drdy,drdz |
667 |
+ |
real( kind = dp ) :: d2 |
668 |
|
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
669 |
|
real( kind = dp ) :: rha,drha,d2rha, dpha |
670 |
|
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
675 |
|
real( kind = dp ) :: d2rhojdrdr |
676 |
|
real( kind = dp ) :: Fx,Fy,Fz |
677 |
|
real( kind = dp ) :: r,d2pha,phb,d2phb |
678 |
+ |
|
679 |
|
integer :: id1,id2 |
680 |
< |
integer :: atype1,atype2 |
680 |
> |
integer :: mytype_atom1 |
681 |
> |
integer :: mytype_atom2 |
682 |
|
|
530 |
– |
|
683 |
|
!Local Variables |
684 |
|
|
685 |
+ |
! write(*,*) "Frho: ", Frho(atom1) |
686 |
|
|
534 |
– |
|
687 |
|
phab = 0.0E0_DP |
688 |
|
dvpdr = 0.0E0_DP |
689 |
|
d2vpdrdr = 0.0E0_DP |
538 |
– |
|
690 |
|
|
691 |
|
if (rij .lt. EAM_rcut) then |
692 |
|
#ifdef IS_MPI |
693 |
|
!!!!! FIX ME |
694 |
< |
atype1 = atid_row(atom1) |
694 |
> |
mytype_atom1 = atid_row(atom1) |
695 |
|
#else |
696 |
< |
atype1 = atid(atom1) |
696 |
> |
mytype_atom1 = atid(atom1) |
697 |
|
#endif |
698 |
< |
|
698 |
> |
|
699 |
|
drdx = d(1)/rij |
700 |
|
drdy = d(2)/rij |
701 |
|
drdz = d(3)/rij |
702 |
|
|
703 |
< |
|
704 |
< |
call calc_eam_rho(r, rha, drha, d2rha, atype1) |
705 |
< |
call calc_eam_phi(r, pha, dpha, d2pha, atype1) |
706 |
< |
! rci = eam_rcut(eam_atype_map(atom1)) |
703 |
> |
|
704 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
705 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
706 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
707 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
708 |
> |
rij, rha,drha,d2rha) |
709 |
> |
|
710 |
> |
!! Calculate Phi(r) for atom1. |
711 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
712 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
713 |
> |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
714 |
> |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
715 |
> |
rij, pha,dpha,d2pha) |
716 |
> |
|
717 |
> |
|
718 |
> |
! get cutoff for atom 1 |
719 |
> |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
720 |
|
#ifdef IS_MPI |
721 |
< |
atype2 = atid_col(atom2) |
721 |
> |
mytype_atom2 = atid_col(atom2) |
722 |
|
#else |
723 |
< |
atype2 = atid(atom2) |
723 |
> |
mytype_atom2 = atid(atom2) |
724 |
|
#endif |
561 |
– |
|
562 |
– |
call calc_eam_rho(r, rhb, drhb, d2rhb, atype2) |
563 |
– |
call calc_eam_phi(r, phb, dphb, d2phb, atype2) |
564 |
– |
! rcj = eam_rcut(eam_atype_map(atype2)) |
725 |
|
|
726 |
< |
if (r.lt.rci) then |
726 |
> |
! Calculate rho,drho and d2rho for atom1 |
727 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
728 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
729 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
730 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
731 |
> |
rij, rhb,drhb,d2rhb) |
732 |
> |
|
733 |
> |
!! Calculate Phi(r) for atom2. |
734 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
735 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
736 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
737 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
738 |
> |
rij, phb,dphb,d2phb) |
739 |
> |
|
740 |
> |
|
741 |
> |
! get type specific cutoff for atom 2 |
742 |
> |
rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut |
743 |
> |
|
744 |
> |
|
745 |
> |
|
746 |
> |
if (rij.lt.rci) then |
747 |
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
748 |
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
749 |
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
754 |
|
endif |
755 |
|
|
756 |
|
|
757 |
< |
if (r.lt.rcj) then |
757 |
> |
if (rij.lt.rcj) then |
758 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
759 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
760 |
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
771 |
|
d2rhojdrdr = d2rhb |
772 |
|
|
773 |
|
|
774 |
< |
#ifdef MPI |
774 |
> |
#ifdef IS_MPI |
775 |
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
776 |
|
+ dvpdr |
777 |
< |
|
777 |
> |
|
778 |
|
#else |
779 |
|
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
780 |
|
+ dvpdr |
781 |
< |
|
781 |
> |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
782 |
|
#endif |
783 |
|
|
784 |
|
fx = dudr * drdx |
786 |
|
fz = dudr * drdz |
787 |
|
|
788 |
|
|
789 |
< |
#ifdef MPI |
789 |
> |
#ifdef IS_MPI |
790 |
|
if (do_pot) then |
791 |
|
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
792 |
|
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
795 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
796 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
797 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
798 |
< |
|
798 |
> |
|
799 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
800 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
801 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
802 |
|
#else |
623 |
– |
if(do_pot) pot = pot + phab |
803 |
|
|
804 |
+ |
if(do_pot) then |
805 |
+ |
pot = pot + phab |
806 |
+ |
end if |
807 |
+ |
|
808 |
|
f(1,atom1) = f(1,atom1) + fx |
809 |
|
f(2,atom1) = f(2,atom1) + fy |
810 |
|
f(3,atom1) = f(3,atom1) + fz |
811 |
< |
|
811 |
> |
|
812 |
|
f(1,atom2) = f(1,atom2) - fx |
813 |
|
f(2,atom2) = f(2,atom2) - fy |
814 |
|
f(3,atom2) = f(3,atom2) - fz |
815 |
|
#endif |
816 |
+ |
|
817 |
+ |
vpair = vpair + phab |
818 |
+ |
fpair(1) = fpair(1) + fx |
819 |
+ |
fpair(2) = fpair(2) + fy |
820 |
+ |
fpair(3) = fpair(3) + fz |
821 |
|
|
822 |
+ |
if (nmflag) then |
823 |
|
|
824 |
+ |
drhoidr = drha |
825 |
+ |
drhojdr = drhb |
826 |
+ |
d2rhoidrdr = d2rha |
827 |
+ |
d2rhojdrdr = d2rhb |
828 |
|
|
829 |
< |
|
830 |
< |
if (do_stress) then |
831 |
< |
|
832 |
< |
#ifdef MPI |
833 |
< |
id1 = tagRow(atom1) |
834 |
< |
id2 = tagColumn(atom2) |
829 |
> |
#ifdef IS_MPI |
830 |
> |
d2 = d2vpdrdr + & |
831 |
> |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
832 |
> |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
833 |
> |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
834 |
> |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
835 |
> |
|
836 |
|
#else |
643 |
– |
id1 = atom1 |
644 |
– |
id2 = atom2 |
645 |
– |
#endif |
837 |
|
|
838 |
< |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
839 |
< |
|
840 |
< |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
841 |
< |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
842 |
< |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
843 |
< |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
844 |
< |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
654 |
< |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
655 |
< |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
656 |
< |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
657 |
< |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
658 |
< |
virial_Temp = virial_Temp + & |
659 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
660 |
< |
|
661 |
< |
endif |
662 |
< |
endif |
838 |
> |
d2 = d2vpdrdr + & |
839 |
> |
d2rhoidrdr*dfrhodrho(atom2) + & |
840 |
> |
d2rhojdrdr*dfrhodrho(atom1) + & |
841 |
> |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
842 |
> |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
843 |
> |
#endif |
844 |
> |
end if |
845 |
|
|
846 |
< |
endif |
846 |
> |
endif |
847 |
> |
end subroutine do_eam_pair |
848 |
|
|
849 |
|
|
667 |
– |
end subroutine calc_eam_pair |
668 |
– |
|
669 |
– |
!!$subroutine calc_eam_rho(r, rho, drho, d2rho, atype) |
670 |
– |
!!$ |
671 |
– |
!!$ ! include 'headers/sizes.h' |
672 |
– |
!!$ |
673 |
– |
!!$ |
674 |
– |
!!$integer atype, etype, number_r |
675 |
– |
!!$real( kind = DP ) :: r, rho, drho, d2rho |
676 |
– |
!!$integer :: i |
677 |
– |
!!$ |
678 |
– |
!!$ |
679 |
– |
!!$etype = eam_atype_map(atype) |
680 |
– |
!!$ |
681 |
– |
!!$if (r.lt.eam_rcut(etype)) then |
682 |
– |
!!$number_r = eam_nr(etype) |
683 |
– |
!!$call eam_splint(etype, number_r, eam_rvals, eam_rho_r, & |
684 |
– |
!!$ eam_rho_r_pp, r, rho, drho, d2rho) |
685 |
– |
!!$else |
686 |
– |
!!$rho = 0.0E0_DP |
687 |
– |
!!$drho = 0.0E0_DP |
688 |
– |
!!$d2rho = 0.0E0_DP |
689 |
– |
!!$endif |
690 |
– |
!!$ |
691 |
– |
!!$return |
692 |
– |
!!$end subroutine calc_eam_rho |
693 |
– |
!!$ |
694 |
– |
!!$subroutine calc_eam_frho(dens, u, u1, u2, atype) |
695 |
– |
!!$ |
696 |
– |
!!$ ! include 'headers/sizes.h' |
697 |
– |
!!$ |
698 |
– |
!!$integer atype, etype, number_rho |
699 |
– |
!!$real( kind = DP ) :: dens, u, u1, u2 |
700 |
– |
!!$real( kind = DP ) :: rho_vals |
701 |
– |
!!$ |
702 |
– |
!!$etype = eam_atype_map(atype) |
703 |
– |
!!$number_rho = eam_nrho(etype) |
704 |
– |
!!$if (dens.lt.eam_rhovals(number_rho, etype)) then |
705 |
– |
!!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
706 |
– |
!!$ eam_f_rho_pp, dens, u, u1, u2) |
707 |
– |
!!$else |
708 |
– |
!!$rho_vals = eam_rhovals(number_rho,etype) |
709 |
– |
!!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
710 |
– |
!!$ eam_f_rho_pp, rho_vals, u, u1, u2) |
711 |
– |
!!$endif |
712 |
– |
!!$ |
713 |
– |
!!$return |
714 |
– |
!!$end subroutine calc_eam_frho |
715 |
– |
!!$ |
716 |
– |
!!$subroutine calc_eam_phi(r, phi, dphi, d2phi, atype) |
717 |
– |
!!$ |
718 |
– |
!!$ |
719 |
– |
!!$ |
720 |
– |
!!$ |
721 |
– |
!!$integer atype, etype, number_r |
722 |
– |
!!$real( kind = DP ) :: r, phi, dphi, d2phi |
723 |
– |
!!$ |
724 |
– |
!!$etype = eam_atype_map(atype) |
725 |
– |
!!$ |
726 |
– |
!!$if (r.lt.eam_rcut(etype)) then |
727 |
– |
!!$number_r = eam_nr(etype) |
728 |
– |
!!$call eam_splint(etype, number_r, eam_rvals, eam_phi_r, & |
729 |
– |
!!$ eam_phi_r_pp, r, phi, dphi, d2phi) |
730 |
– |
!!$else |
731 |
– |
!!$phi = 0.0E0_DP |
732 |
– |
!!$dphi = 0.0E0_DP |
733 |
– |
!!$d2phi = 0.0E0_DP |
734 |
– |
!!$endif |
735 |
– |
!!$ |
736 |
– |
!!$return |
737 |
– |
!!$end subroutine calc_eam_phi |
738 |
– |
|
739 |
– |
|
850 |
|
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
851 |
|
|
742 |
– |
|
852 |
|
integer :: atype, nx, j |
853 |
|
real( kind = DP ), dimension(:) :: xa |
854 |
|
real( kind = DP ), dimension(:) :: ya |
855 |
|
real( kind = DP ), dimension(:) :: yppa |
856 |
< |
real( kind = DP ) :: x, y, dy, d2y |
856 |
> |
real( kind = DP ) :: x, y |
857 |
> |
real( kind = DP ) :: dy, d2y |
858 |
|
real( kind = DP ) :: del, h, a, b, c, d |
859 |
+ |
integer :: pp_arraySize |
860 |
|
|
861 |
< |
|
751 |
< |
|
752 |
< |
|
753 |
< |
|
861 |
> |
|
862 |
|
! this spline code assumes that the x points are equally spaced |
863 |
|
! do not attempt to use this code if they are not. |
864 |
|
|
865 |
|
|
866 |
|
! find the closest point with a value below our own: |
867 |
< |
j = FLOOR(dble(nx-1) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
867 |
> |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
868 |
|
|
869 |
|
! check to make sure we're inside the spline range: |
870 |
|
if ((j.gt.nx).or.(j.lt.1)) then |
871 |
< |
write(default_error,*) "EAM_splint: x is outside bounds of spline" |
871 |
> |
write(errMSG,*) "EAM_splint: x is outside bounds of spline" |
872 |
> |
call handleError(routineName,errMSG) |
873 |
|
endif |
874 |
|
! check to make sure we haven't screwed up the calculation of j: |
875 |
|
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
876 |
|
if (j.ne.nx) then |
877 |
< |
write(default_error,*) "EAM_splint: x is outside bounding range" |
877 |
> |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
878 |
> |
call handleError(routineName,errMSG) |
879 |
|
endif |
880 |
|
endif |
881 |
|
|
888 |
|
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
889 |
|
|
890 |
|
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
891 |
< |
|
892 |
< |
dy = (ya(j+1)-ya(j))/h & |
893 |
< |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
894 |
< |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
895 |
< |
|
896 |
< |
d2y = a*yppa(j) + b*yppa(j+1) |
891 |
> |
|
892 |
> |
dy = (ya(j+1)-ya(j))/h & |
893 |
> |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
894 |
> |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
895 |
> |
|
896 |
> |
|
897 |
> |
d2y = a*yppa(j) + b*yppa(j+1) |
898 |
> |
|
899 |
|
|
900 |
|
end subroutine eam_splint |
901 |
|
|
902 |
+ |
|
903 |
|
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
904 |
|
|
792 |
– |
|
905 |
|
|
794 |
– |
|
906 |
|
! yp1 and ypn are the first derivatives of y at the two endpoints |
907 |
|
! if boundary is 'L' the lower derivative is used |
908 |
|
! if boundary is 'U' the upper derivative is used |
916 |
|
real( kind = DP ), dimension(:) :: yppa |
917 |
|
real( kind = DP ), dimension(size(xa)) :: u |
918 |
|
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
919 |
< |
character boundary |
919 |
> |
character(len=*) :: boundary |
920 |
|
|
921 |
< |
|
921 |
> |
! make sure the sizes match |
922 |
> |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
923 |
> |
call handleWarning("EAM_SPLINE","Array size mismatch") |
924 |
> |
end if |
925 |
> |
|
926 |
|
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
927 |
|
(boundary.eq.'b').or.(boundary.eq.'B')) then |
928 |
|
yppa(1) = -0.5E0_DP |