1 |
module eam |
2 |
use definitions, ONLY : DP,default_error |
3 |
use simulation |
4 |
use force_globals |
5 |
use status |
6 |
use atype_module |
7 |
use Vector_class |
8 |
#ifdef IS_MPI |
9 |
use mpiSimulation |
10 |
#endif |
11 |
implicit none |
12 |
PRIVATE |
13 |
|
14 |
|
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 |
|
29 |
|
30 |
type, private :: EAMtype |
31 |
integer :: eam_atype |
32 |
real( kind = DP ) :: eam_dr |
33 |
integer :: eam_nr |
34 |
integer :: eam_nrho |
35 |
real( kind = DP ) :: eam_lattice |
36 |
real( kind = DP ) :: eam_drho |
37 |
real( kind = DP ) :: eam_rcut |
38 |
integer :: eam_atype_map |
39 |
|
40 |
real( kind = DP ), pointer, dimension(:) :: eam_rvals => null() |
41 |
real( kind = DP ), pointer, dimension(:) :: eam_rhovals => null() |
42 |
real( kind = DP ), pointer, dimension(:) :: eam_F_rho => null() |
43 |
real( kind = DP ), pointer, dimension(:) :: eam_Z_r => null() |
44 |
real( kind = DP ), pointer, dimension(:) :: eam_rho_r => null() |
45 |
real( kind = DP ), pointer, dimension(:) :: eam_phi_r => null() |
46 |
real( kind = DP ), pointer, dimension(:) :: eam_F_rho_pp => null() |
47 |
real( kind = DP ), pointer, dimension(:) :: eam_Z_r_pp => null() |
48 |
real( kind = DP ), pointer, dimension(:) :: eam_rho_r_pp => null() |
49 |
real( kind = DP ), pointer, dimension(:) :: eam_phi_r_pp => null() |
50 |
end type EAMtype |
51 |
|
52 |
|
53 |
!! Arrays for derivatives used in force calculation |
54 |
real( kind = dp), dimension(:), allocatable :: frho |
55 |
real( kind = dp), dimension(:), allocatable :: rho |
56 |
|
57 |
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
58 |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
59 |
|
60 |
|
61 |
!! Arrays for MPI storage |
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 |
75 |
integer :: n_eam_types = 0 |
76 |
integer :: currentAddition = 0 |
77 |
|
78 |
type (EAMtype), pointer :: EAMParams(:) => null() |
79 |
end type EAMTypeList |
80 |
|
81 |
|
82 |
type (eamTypeList), save :: EAMList |
83 |
|
84 |
!! standard eam stuff |
85 |
|
86 |
|
87 |
public :: init_EAM_FF |
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 |
|
95 |
contains |
96 |
|
97 |
|
98 |
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
99 |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
100 |
eam_ident,status) |
101 |
real (kind = dp ) :: lattice_constant |
102 |
integer :: eam_nrho |
103 |
real (kind = dp ) :: eam_drho |
104 |
integer :: eam_nr |
105 |
real (kind = dp ) :: eam_dr |
106 |
real (kind = dp ) :: rcut |
107 |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
108 |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
109 |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
110 |
integer :: eam_ident |
111 |
integer :: status |
112 |
|
113 |
integer :: nAtypes |
114 |
integer :: maxVals |
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 |
|
125 |
|
126 |
! check to see if this is the first time into |
127 |
if (.not.associated(EAMList%EAMParams)) then |
128 |
call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList) |
129 |
EAMList%n_eam_types = nAtypes |
130 |
allocate(EAMList%EAMParams(nAtypes)) |
131 |
end if |
132 |
|
133 |
EAMList%currentAddition = EAMList%currentAddition + 1 |
134 |
current = EAMList%currentAddition |
135 |
|
136 |
|
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 |
|
143 |
! this is a possible bug, we assume a correspondence between the vector atypes and |
144 |
! EAMAtypes |
145 |
|
146 |
EAMList%EAMParams(current)%eam_atype = eam_ident |
147 |
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
148 |
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
149 |
EAMList%EAMParams(current)%eam_drho = eam_drho |
150 |
EAMList%EAMParams(current)%eam_nr = eam_nr |
151 |
EAMList%EAMParams(current)%eam_dr = eam_dr |
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 |
155 |
EAMList%EAMParams(current)%eam_F_rho = eam_F_rho |
156 |
|
157 |
end subroutine newEAMtype |
158 |
|
159 |
|
160 |
|
161 |
subroutine init_EAM_FF(status) |
162 |
integer :: status |
163 |
integer :: i,j |
164 |
real(kind=dp) :: current_rcut_max |
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 |
178 |
|
179 |
! Build array of r values |
180 |
|
181 |
do j = 1,EAMList%EAMParams(i)%eam_nr |
182 |
EAMList%EAMParams(i)%eam_rvals(j) = & |
183 |
real(j-1,kind=dp)* & |
184 |
EAMList%EAMParams(i)%eam_dr |
185 |
end do |
186 |
! Build array of rho values |
187 |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
188 |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
189 |
real(j-1,kind=dp)* & |
190 |
EAMList%EAMParams(i)%eam_drho |
191 |
end do |
192 |
! convert from eV to kcal / mol: |
193 |
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
194 |
|
195 |
! precompute the pair potential and get it into kcal / mol: |
196 |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
197 |
do j = 2, EAMList%EAMParams(i)%eam_nr |
198 |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
199 |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
200 |
enddo |
201 |
end do |
202 |
|
203 |
|
204 |
do i = 1, EAMList%currentAddition |
205 |
number_r = EAMList%EAMParams(i)%eam_nr |
206 |
number_rho = EAMList%EAMParams(i)%eam_nrho |
207 |
|
208 |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
209 |
EAMList%EAMParams(i)%eam_rho_r, & |
210 |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
211 |
0.0E0_DP, 0.0E0_DP, 'N') |
212 |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
213 |
EAMList%EAMParams(i)%eam_Z_r, & |
214 |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
215 |
0.0E0_DP, 0.0E0_DP, 'N') |
216 |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
217 |
EAMList%EAMParams(i)%eam_F_rho, & |
218 |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
219 |
0.0E0_DP, 0.0E0_DP, 'N') |
220 |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
221 |
EAMList%EAMParams(i)%eam_phi_r, & |
222 |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
223 |
0.0E0_DP, 0.0E0_DP, 'N') |
224 |
enddo |
225 |
|
226 |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
227 |
!! find the smallest rcut for any eam atype |
228 |
! do i = 2, EAMList%currentAddition |
229 |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
230 |
! end do |
231 |
|
232 |
! EAM_rcut = current_rcut_max |
233 |
! EAM_rcut_orig = current_rcut_max |
234 |
! do i = 1, EAMList%currentAddition |
235 |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
236 |
! end do |
237 |
!! Allocate arrays for force calculation |
238 |
|
239 |
call allocateEAM(alloc_stat) |
240 |
if (alloc_stat /= 0 ) then |
241 |
write(*,*) "allocateEAM failed" |
242 |
status = -1 |
243 |
return |
244 |
endif |
245 |
|
246 |
end subroutine init_EAM_FF |
247 |
|
248 |
!! routine checks to see if array is allocated, deallocates array if allocated |
249 |
!! and then creates the array to the required size |
250 |
subroutine allocateEAM(status) |
251 |
integer, intent(out) :: status |
252 |
|
253 |
integer :: nlocal |
254 |
#ifdef IS_MPI |
255 |
integer :: nrow |
256 |
integer :: ncol |
257 |
#endif |
258 |
integer :: alloc_stat |
259 |
|
260 |
|
261 |
nlocal = getNlocal() |
262 |
status = 0 |
263 |
#ifdef IS_MPI |
264 |
nrow = getNrow(plan_row) |
265 |
ncol = getNcol(plan_col) |
266 |
#endif |
267 |
|
268 |
if (allocated(frho)) deallocate(frho) |
269 |
allocate(frho(nlocal),stat=alloc_stat) |
270 |
if (alloc_stat /= 0) then |
271 |
status = -1 |
272 |
return |
273 |
end if |
274 |
if (allocated(rho)) deallocate(rho) |
275 |
allocate(rho(nlocal),stat=alloc_stat) |
276 |
if (alloc_stat /= 0) then |
277 |
status = -1 |
278 |
return |
279 |
end if |
280 |
|
281 |
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
282 |
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
283 |
if (alloc_stat /= 0) then |
284 |
status = -1 |
285 |
return |
286 |
end if |
287 |
|
288 |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
289 |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
290 |
if (alloc_stat /= 0) then |
291 |
status = -1 |
292 |
return |
293 |
end if |
294 |
|
295 |
#ifdef IS_MPI |
296 |
|
297 |
if (allocated(rho_tmp)) deallocate(rho_tmp) |
298 |
allocate(rho_tmp(nlocal),stat=alloc_stat) |
299 |
if (alloc_stat /= 0) then |
300 |
status = -1 |
301 |
return |
302 |
end if |
303 |
|
304 |
|
305 |
if (allocated(frho_row)) deallocate(frho_row) |
306 |
allocate(frho_row(nrow),stat=alloc_stat) |
307 |
if (alloc_stat /= 0) then |
308 |
status = -1 |
309 |
return |
310 |
end if |
311 |
if (allocated(rho_row)) deallocate(rho_row) |
312 |
allocate(rho_row(nrow),stat=alloc_stat) |
313 |
if (alloc_stat /= 0) then |
314 |
status = -1 |
315 |
return |
316 |
end if |
317 |
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
318 |
allocate(dfrhodrho_row(nrow),stat=alloc_stat) |
319 |
if (alloc_stat /= 0) then |
320 |
status = -1 |
321 |
return |
322 |
end if |
323 |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
324 |
allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat) |
325 |
if (alloc_stat /= 0) then |
326 |
status = -1 |
327 |
return |
328 |
end if |
329 |
|
330 |
|
331 |
! Now do column arrays |
332 |
|
333 |
if (allocated(frho_col)) deallocate(frho_col) |
334 |
allocate(frho_col(ncol),stat=alloc_stat) |
335 |
if (alloc_stat /= 0) then |
336 |
status = -1 |
337 |
return |
338 |
end if |
339 |
if (allocated(rho_col)) deallocate(rho_col) |
340 |
allocate(rho_col(ncol),stat=alloc_stat) |
341 |
if (alloc_stat /= 0) then |
342 |
status = -1 |
343 |
return |
344 |
end if |
345 |
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
346 |
allocate(dfrhodrho_col(ncol),stat=alloc_stat) |
347 |
if (alloc_stat /= 0) then |
348 |
status = -1 |
349 |
return |
350 |
end if |
351 |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
352 |
allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat) |
353 |
if (alloc_stat /= 0) then |
354 |
status = -1 |
355 |
return |
356 |
end if |
357 |
|
358 |
#endif |
359 |
|
360 |
end subroutine allocateEAM |
361 |
|
362 |
!! C sets rcut to be the largest cutoff of any atype |
363 |
!! present in this simulation. Doesn't include all atypes |
364 |
!! sim knows about, just those in the simulation. |
365 |
subroutine setCutoffEAM(rcut, status) |
366 |
real(kind=dp) :: rcut |
367 |
integer :: status |
368 |
status = 0 |
369 |
|
370 |
EAM_rcut = rcut |
371 |
|
372 |
end subroutine setCutoffEAM |
373 |
|
374 |
|
375 |
|
376 |
subroutine clean_EAM() |
377 |
|
378 |
! clean non-IS_MPI first |
379 |
frho = 0.0_dp |
380 |
rho = 0.0_dp |
381 |
dfrhodrho = 0.0_dp |
382 |
! clean MPI if needed |
383 |
#ifdef IS_MPI |
384 |
frho_row = 0.0_dp |
385 |
frho_col = 0.0_dp |
386 |
rho_row = 0.0_dp |
387 |
rho_col = 0.0_dp |
388 |
rho_tmp = 0.0_dp |
389 |
dfrhodrho_row = 0.0_dp |
390 |
dfrhodrho_col = 0.0_dp |
391 |
#endif |
392 |
end subroutine clean_EAM |
393 |
|
394 |
|
395 |
|
396 |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
397 |
integer, intent(in) :: eam_n_rho |
398 |
integer, intent(in) :: eam_n_r |
399 |
type (EAMType) :: thisEAMType |
400 |
integer, optional :: stat |
401 |
integer :: alloc_stat |
402 |
|
403 |
|
404 |
|
405 |
if (present(stat)) stat = 0 |
406 |
|
407 |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
408 |
if (alloc_stat /= 0 ) then |
409 |
if (present(stat)) stat = -1 |
410 |
return |
411 |
end if |
412 |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
413 |
if (alloc_stat /= 0 ) then |
414 |
if (present(stat)) stat = -1 |
415 |
return |
416 |
end if |
417 |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
418 |
if (alloc_stat /= 0 ) then |
419 |
if (present(stat)) stat = -1 |
420 |
return |
421 |
end if |
422 |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
423 |
if (alloc_stat /= 0 ) then |
424 |
if (present(stat)) stat = -1 |
425 |
return |
426 |
end if |
427 |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
428 |
if (alloc_stat /= 0 ) then |
429 |
if (present(stat)) stat = -1 |
430 |
return |
431 |
end if |
432 |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
433 |
if (alloc_stat /= 0 ) then |
434 |
if (present(stat)) stat = -1 |
435 |
return |
436 |
end if |
437 |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
438 |
if (alloc_stat /= 0 ) then |
439 |
if (present(stat)) stat = -1 |
440 |
return |
441 |
end if |
442 |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
443 |
if (alloc_stat /= 0 ) then |
444 |
if (present(stat)) stat = -1 |
445 |
return |
446 |
end if |
447 |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
448 |
if (alloc_stat /= 0 ) then |
449 |
if (present(stat)) stat = -1 |
450 |
return |
451 |
end if |
452 |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
453 |
if (alloc_stat /= 0 ) then |
454 |
if (present(stat)) stat = -1 |
455 |
return |
456 |
end if |
457 |
|
458 |
|
459 |
end subroutine allocate_EAMType |
460 |
|
461 |
|
462 |
subroutine deallocate_EAMType(thisEAMType) |
463 |
type (EAMtype), pointer :: thisEAMType |
464 |
|
465 |
! free Arrays in reverse order of allocation... |
466 |
deallocate(thisEAMType%eam_phi_r_pp) |
467 |
deallocate(thisEAMType%eam_rho_r_pp) |
468 |
deallocate(thisEAMType%eam_Z_r_pp) |
469 |
deallocate(thisEAMType%eam_F_rho_pp) |
470 |
deallocate(thisEAMType%eam_phi_r) |
471 |
deallocate(thisEAMType%eam_rho_r) |
472 |
deallocate(thisEAMType%eam_Z_r) |
473 |
deallocate(thisEAMType%eam_F_rho) |
474 |
deallocate(thisEAMType%eam_rhovals) |
475 |
deallocate(thisEAMType%eam_rvals) |
476 |
|
477 |
end subroutine deallocate_EAMType |
478 |
|
479 |
!! Calculates rho_r |
480 |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
481 |
integer :: atom1,atom2 |
482 |
real(kind = dp), dimension(3) :: d |
483 |
real(kind = dp), intent(inout) :: r |
484 |
real(kind = dp), intent(inout) :: rijsq |
485 |
! value of electron density rho do to atom i at atom j |
486 |
real(kind = dp) :: rho_i_at_j |
487 |
! value of electron density rho do to atom j at atom i |
488 |
real(kind = dp) :: rho_j_at_i |
489 |
|
490 |
! we don't use the derivatives, dummy variables |
491 |
real( kind = dp) :: drho,d2rho |
492 |
integer :: eam_err |
493 |
|
494 |
integer :: myid_atom1 |
495 |
integer :: myid_atom2 |
496 |
|
497 |
! check to see if we need to be cleaned at the start of a force loop |
498 |
|
499 |
|
500 |
|
501 |
|
502 |
#ifdef IS_MPI |
503 |
myid_atom1 = atid_Row(atom1) |
504 |
myid_atom2 = atid_Col(atom2) |
505 |
#else |
506 |
myid_atom1 = atid(atom1) |
507 |
myid_atom2 = atid(atom2) |
508 |
#endif |
509 |
|
510 |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
511 |
|
512 |
|
513 |
|
514 |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
515 |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
516 |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
517 |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
518 |
r, rho_i_at_j,drho,d2rho) |
519 |
|
520 |
|
521 |
|
522 |
#ifdef IS_MPI |
523 |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
524 |
#else |
525 |
rho(atom2) = rho(atom2) + rho_i_at_j |
526 |
#endif |
527 |
! write(*,*) atom1,atom2,r,rho_i_at_j |
528 |
endif |
529 |
|
530 |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
531 |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
532 |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
533 |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
534 |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
535 |
r, rho_j_at_i,drho,d2rho) |
536 |
|
537 |
|
538 |
|
539 |
|
540 |
#ifdef IS_MPI |
541 |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
542 |
#else |
543 |
rho(atom1) = rho(atom1) + rho_j_at_i |
544 |
#endif |
545 |
endif |
546 |
|
547 |
|
548 |
|
549 |
|
550 |
|
551 |
|
552 |
end subroutine calc_eam_prepair_rho |
553 |
|
554 |
|
555 |
|
556 |
|
557 |
!! Calculate the functional F(rho) for all local atoms |
558 |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
559 |
integer :: nlocal |
560 |
real(kind=dp) :: pot |
561 |
integer :: i,j |
562 |
integer :: atom |
563 |
real(kind=dp) :: U,U1,U2 |
564 |
integer :: atype1 |
565 |
integer :: me |
566 |
integer :: n_rho_points |
567 |
|
568 |
|
569 |
cleanme = .true. |
570 |
!! Scatter the electron density from pre-pair calculation back to local atoms |
571 |
#ifdef IS_MPI |
572 |
call scatter(rho_row,rho,plan_row,eam_err) |
573 |
if (eam_err /= 0 ) then |
574 |
write(errMsg,*) " Error scattering rho_row into rho" |
575 |
call handleError(RoutineName,errMesg) |
576 |
endif |
577 |
call scatter(rho_col,rho_tmp,plan_col,eam_err) |
578 |
if (eam_err /= 0 ) then |
579 |
write(errMsg,*) " Error scattering rho_col into rho" |
580 |
call handleError(RoutineName,errMesg) |
581 |
endif |
582 |
|
583 |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
584 |
#endif |
585 |
|
586 |
|
587 |
|
588 |
!! Calculate F(rho) and derivative |
589 |
do atom = 1, nlocal |
590 |
me = atid(atom) |
591 |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
592 |
! Check to see that the density is not greater than the larges rho we have calculated |
593 |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
594 |
call eam_splint(n_rho_points, & |
595 |
EAMList%EAMParams(me)%eam_rhovals, & |
596 |
EAMList%EAMParams(me)%eam_f_rho, & |
597 |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
598 |
rho(atom), & ! Actual Rho |
599 |
u, u1, u2) |
600 |
else |
601 |
! Calculate F(rho with the largest available rho value |
602 |
call eam_splint(n_rho_points, & |
603 |
EAMList%EAMParams(me)%eam_rhovals, & |
604 |
EAMList%EAMParams(me)%eam_f_rho, & |
605 |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
606 |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
607 |
u,u1,u2) |
608 |
end if |
609 |
|
610 |
|
611 |
frho(atom) = u |
612 |
dfrhodrho(atom) = u1 |
613 |
d2frhodrhodrho(atom) = u2 |
614 |
pot = pot + u |
615 |
|
616 |
enddo |
617 |
|
618 |
|
619 |
|
620 |
#ifdef IS_MPI |
621 |
!! communicate f(rho) and derivatives back into row and column arrays |
622 |
call gather(frho,frho_row,plan_row, eam_err) |
623 |
if (eam_err /= 0) then |
624 |
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
625 |
endif |
626 |
call gather(dfrhodrho,dfrhodrho_row,plan_row, eam_err) |
627 |
if (eam_err /= 0) then |
628 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
629 |
endif |
630 |
call gather(frho,frho_col,plan_col, eam_err) |
631 |
if (eam_err /= 0) then |
632 |
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
633 |
endif |
634 |
call gather(dfrhodrho,dfrhodrho_col,plan_col, eam_err) |
635 |
if (eam_err /= 0) then |
636 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
637 |
endif |
638 |
|
639 |
|
640 |
|
641 |
|
642 |
|
643 |
if (nmflag) then |
644 |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
645 |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
646 |
endif |
647 |
#endif |
648 |
|
649 |
|
650 |
end subroutine calc_eam_preforce_Frho |
651 |
|
652 |
|
653 |
|
654 |
|
655 |
!! Does EAM pairwise Force calculation. |
656 |
subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
657 |
!Arguments |
658 |
integer, intent(in) :: atom1, atom2 |
659 |
real( kind = dp ), intent(in) :: rij, r2 |
660 |
real( kind = dp ) :: pot |
661 |
real( kind = dp ), dimension(3,getNlocal()) :: f |
662 |
real( kind = dp ), intent(in), dimension(3) :: d |
663 |
logical, intent(in) :: do_pot, do_stress |
664 |
|
665 |
real( kind = dp ) :: drdx,drdy,drdz |
666 |
real( kind = dp ) :: d2 |
667 |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
668 |
real( kind = dp ) :: rha,drha,d2rha, dpha |
669 |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
670 |
real( kind = dp ) :: dudr |
671 |
real( kind = dp ) :: rci,rcj |
672 |
real( kind = dp ) :: drhoidr,drhojdr |
673 |
real( kind = dp ) :: d2rhoidrdr |
674 |
real( kind = dp ) :: d2rhojdrdr |
675 |
real( kind = dp ) :: Fx,Fy,Fz |
676 |
real( kind = dp ) :: r,d2pha,phb,d2phb |
677 |
|
678 |
integer :: id1,id2 |
679 |
integer :: mytype_atom1 |
680 |
integer :: mytype_atom2 |
681 |
|
682 |
!Local Variables |
683 |
|
684 |
! write(*,*) "Frho: ", Frho(atom1) |
685 |
|
686 |
phab = 0.0E0_DP |
687 |
dvpdr = 0.0E0_DP |
688 |
d2vpdrdr = 0.0E0_DP |
689 |
|
690 |
if (rij .lt. EAM_rcut) then |
691 |
#ifdef IS_MPI |
692 |
!!!!! FIX ME |
693 |
mytype_atom1 = atid_row(atom1) |
694 |
#else |
695 |
mytype_atom1 = atid(atom1) |
696 |
#endif |
697 |
|
698 |
drdx = d(1)/rij |
699 |
drdy = d(2)/rij |
700 |
drdz = d(3)/rij |
701 |
|
702 |
|
703 |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
704 |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
705 |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
706 |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
707 |
rij, rha,drha,d2rha) |
708 |
|
709 |
!! Calculate Phi(r) for atom1. |
710 |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
711 |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
712 |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
713 |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
714 |
rij, pha,dpha,d2pha) |
715 |
|
716 |
|
717 |
! get cutoff for atom 1 |
718 |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
719 |
#ifdef IS_MPI |
720 |
mytype_atom2 = atid_col(atom2) |
721 |
#else |
722 |
mytype_atom2 = atid(atom2) |
723 |
#endif |
724 |
|
725 |
! Calculate rho,drho and d2rho for atom1 |
726 |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
727 |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
728 |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
729 |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
730 |
rij, rhb,drhb,d2rhb) |
731 |
|
732 |
!! Calculate Phi(r) for atom2. |
733 |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
734 |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
735 |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
736 |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
737 |
rij, phb,dphb,d2phb) |
738 |
|
739 |
|
740 |
! get type specific cutoff for atom 2 |
741 |
rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut |
742 |
|
743 |
|
744 |
|
745 |
if (rij.lt.rci) then |
746 |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
747 |
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
748 |
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
749 |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
750 |
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
751 |
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
752 |
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
753 |
endif |
754 |
|
755 |
|
756 |
if (rij.lt.rcj) then |
757 |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
758 |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
759 |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
760 |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
761 |
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
762 |
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
763 |
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
764 |
endif |
765 |
|
766 |
drhoidr = drha |
767 |
drhojdr = drhb |
768 |
|
769 |
d2rhoidrdr = d2rha |
770 |
d2rhojdrdr = d2rhb |
771 |
|
772 |
|
773 |
#ifdef IS_MPI |
774 |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
775 |
+ dvpdr |
776 |
|
777 |
#else |
778 |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
779 |
+ dvpdr |
780 |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
781 |
#endif |
782 |
|
783 |
fx = dudr * drdx |
784 |
fy = dudr * drdy |
785 |
fz = dudr * drdz |
786 |
|
787 |
|
788 |
#ifdef IS_MPI |
789 |
if (do_pot) then |
790 |
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
791 |
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
792 |
end if |
793 |
|
794 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
795 |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
796 |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
797 |
|
798 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
799 |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
800 |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
801 |
#else |
802 |
|
803 |
if(do_pot) then |
804 |
pot = pot + phab |
805 |
end if |
806 |
|
807 |
f(1,atom1) = f(1,atom1) + fx |
808 |
f(2,atom1) = f(2,atom1) + fy |
809 |
f(3,atom1) = f(3,atom1) + fz |
810 |
|
811 |
f(1,atom2) = f(1,atom2) - fx |
812 |
f(2,atom2) = f(2,atom2) - fy |
813 |
f(3,atom2) = f(3,atom2) - fz |
814 |
#endif |
815 |
|
816 |
if (nmflag) then |
817 |
|
818 |
drhoidr = drha |
819 |
drhojdr = drhb |
820 |
d2rhoidrdr = d2rha |
821 |
d2rhojdrdr = d2rhb |
822 |
|
823 |
#ifdef IS_MPI |
824 |
d2 = d2vpdrdr + & |
825 |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
826 |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
827 |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
828 |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
829 |
|
830 |
#else |
831 |
|
832 |
d2 = d2vpdrdr + & |
833 |
d2rhoidrdr*dfrhodrho(atom2) + & |
834 |
d2rhojdrdr*dfrhodrho(atom1) + & |
835 |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
836 |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
837 |
#endif |
838 |
end if |
839 |
|
840 |
|
841 |
|
842 |
|
843 |
if (do_stress) then |
844 |
|
845 |
#ifdef IS_MPI |
846 |
id1 = tagRow(atom1) |
847 |
id2 = tagColumn(atom2) |
848 |
#else |
849 |
id1 = atom1 |
850 |
id2 = atom2 |
851 |
#endif |
852 |
|
853 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
854 |
|
855 |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
856 |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
857 |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
858 |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
859 |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
860 |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
861 |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
862 |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
863 |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
864 |
|
865 |
virial_Temp = virial_Temp + & |
866 |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
867 |
|
868 |
endif |
869 |
endif |
870 |
endif |
871 |
|
872 |
|
873 |
end subroutine do_eam_pair |
874 |
|
875 |
|
876 |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
877 |
|
878 |
integer :: atype, nx, j |
879 |
real( kind = DP ), dimension(:) :: xa |
880 |
real( kind = DP ), dimension(:) :: ya |
881 |
real( kind = DP ), dimension(:) :: yppa |
882 |
real( kind = DP ) :: x, y |
883 |
real( kind = DP ) :: dy, d2y |
884 |
real( kind = DP ) :: del, h, a, b, c, d |
885 |
integer :: pp_arraySize |
886 |
|
887 |
|
888 |
! this spline code assumes that the x points are equally spaced |
889 |
! do not attempt to use this code if they are not. |
890 |
|
891 |
|
892 |
! find the closest point with a value below our own: |
893 |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
894 |
|
895 |
! check to make sure we're inside the spline range: |
896 |
if ((j.gt.nx).or.(j.lt.1)) then |
897 |
write(errMSG,*) "EAM_splint: x is outside bounds of spline" |
898 |
call handleError(routineName,errMSG) |
899 |
endif |
900 |
! check to make sure we haven't screwed up the calculation of j: |
901 |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
902 |
if (j.ne.nx) then |
903 |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
904 |
call handleError(routineName,errMSG) |
905 |
endif |
906 |
endif |
907 |
|
908 |
del = xa(j+1) - x |
909 |
h = xa(j+1) - xa(j) |
910 |
|
911 |
a = del / h |
912 |
b = 1.0E0_DP - a |
913 |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
914 |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
915 |
|
916 |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
917 |
|
918 |
dy = (ya(j+1)-ya(j))/h & |
919 |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
920 |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
921 |
|
922 |
|
923 |
d2y = a*yppa(j) + b*yppa(j+1) |
924 |
|
925 |
|
926 |
end subroutine eam_splint |
927 |
|
928 |
|
929 |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
930 |
|
931 |
|
932 |
! yp1 and ypn are the first derivatives of y at the two endpoints |
933 |
! if boundary is 'L' the lower derivative is used |
934 |
! if boundary is 'U' the upper derivative is used |
935 |
! if boundary is 'B' then both derivatives are used |
936 |
! if boundary is anything else, then both derivatives are assumed to be 0 |
937 |
|
938 |
integer :: nx, i, k, max_array_size |
939 |
|
940 |
real( kind = DP ), dimension(:) :: xa |
941 |
real( kind = DP ), dimension(:) :: ya |
942 |
real( kind = DP ), dimension(:) :: yppa |
943 |
real( kind = DP ), dimension(size(xa)) :: u |
944 |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
945 |
character(len=*) :: boundary |
946 |
|
947 |
! make sure the sizes match |
948 |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
949 |
call handleWarning("EAM_SPLINE","Array size mismatch") |
950 |
end if |
951 |
|
952 |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
953 |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
954 |
yppa(1) = -0.5E0_DP |
955 |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
956 |
ya(1))/(xa(2)-xa(1))-yp1) |
957 |
else |
958 |
yppa(1) = 0.0E0_DP |
959 |
u(1) = 0.0E0_DP |
960 |
endif |
961 |
|
962 |
do i = 2, nx - 1 |
963 |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
964 |
p = sig * yppa(i-1) + 2.0E0_DP |
965 |
yppa(i) = (sig - 1.0E0_DP) / p |
966 |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
967 |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
968 |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
969 |
enddo |
970 |
|
971 |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
972 |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
973 |
qn = 0.5E0_DP |
974 |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
975 |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
976 |
else |
977 |
qn = 0.0E0_DP |
978 |
un = 0.0E0_DP |
979 |
endif |
980 |
|
981 |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
982 |
|
983 |
do k = nx-1, 1, -1 |
984 |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
985 |
enddo |
986 |
|
987 |
end subroutine eam_spline |
988 |
|
989 |
|
990 |
|
991 |
|
992 |
end module eam |