1 |
module glue_module |
2 |
use definitions, ONLY : ndim,DP |
3 |
use parameter |
4 |
use simulation |
5 |
use second_deriv |
6 |
use force_utilities, ONLY : check,wrap,save_nlist |
7 |
use status, ONLY: error,info,warning |
8 |
#ifdef MPI |
9 |
use mpi_module |
10 |
#endif |
11 |
|
12 |
|
13 |
|
14 |
integer, parameter :: n_glatypes = 2 |
15 |
|
16 |
integer , allocatable, dimension(:) :: glatype |
17 |
real( kind = DP ), allocatable, dimension(:,:) :: dpars ! density parameters |
18 |
real( kind = DP ), allocatable, dimension(:,:) :: gpars ! glue parameters |
19 |
real( kind = DP ), allocatable, dimension(:,:) :: ppars ! pair parameters |
20 |
|
21 |
!! arrays for force calculations |
22 |
|
23 |
|
24 |
|
25 |
private :: n_glatypes,glatype,dpars,gpars,ppars |
26 |
private :: allocate_glue_module |
27 |
private :: get_ppars, get_gpars |
28 |
public :: get_dpars |
29 |
private :: uu,v2 |
30 |
public :: deallocate_glue_module,calc_glue_dens,calc_glue_forces |
31 |
public :: initialize_glue |
32 |
private :: mass_weight |
33 |
|
34 |
|
35 |
contains |
36 |
|
37 |
|
38 |
subroutine allocate_glue_module(n_size) |
39 |
integer, intent(in) :: n_size |
40 |
allocate(glatype(n_size)) |
41 |
allocate(dpars(n_size,13)) |
42 |
allocate(gpars(n_size,13)) |
43 |
allocate(ppars(n_size,20)) |
44 |
end subroutine allocate_glue_module |
45 |
|
46 |
subroutine deallocate_glue_module |
47 |
deallocate(glatype) |
48 |
deallocate(dpars) |
49 |
deallocate(gpars) |
50 |
deallocate(ppars) |
51 |
end subroutine deallocate_glue_module |
52 |
|
53 |
subroutine calc_glue_dens(update_nlist) |
54 |
|
55 |
! include 'headers/sizes.h' |
56 |
|
57 |
real( kind = DP ) :: ptmp |
58 |
integer :: i, j, atype1, atype2, nlist, jbeg, jend, jnab |
59 |
integer :: j_start |
60 |
integer :: tag_i,tag_j |
61 |
real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
62 |
real( kind = DP ), dimension(13) :: g_dpars |
63 |
real( kind = DP ) :: r, drho, d2rho |
64 |
logical, intent(inout) :: update_nlist |
65 |
|
66 |
|
67 |
#ifndef MPI |
68 |
integer :: nrow |
69 |
integer :: ncol |
70 |
|
71 |
nrow = natoms - 1 |
72 |
ncol = natoms |
73 |
#endif |
74 |
|
75 |
#ifdef MPI |
76 |
rho_row = 0.0E0_DP |
77 |
rho_col = 0.0E0_DP |
78 |
j_start = 1 |
79 |
|
80 |
call gather(q,q_row,plan_row3) |
81 |
call gather(q,q_col,plan_col3) |
82 |
#endif |
83 |
|
84 |
rho = 0.0E0_DP |
85 |
|
86 |
|
87 |
if (update_nlist) then |
88 |
|
89 |
! save current configuration, contruct neighbor list, |
90 |
! and calculate forces |
91 |
call save_nlist() |
92 |
|
93 |
nlist = 0 |
94 |
|
95 |
do i = 1, nrow |
96 |
point(i) = nlist + 1 |
97 |
|
98 |
#ifdef MPI |
99 |
tag_i = tag_row(i) |
100 |
atype1 = ident_row(i) |
101 |
rxi = q_row(1,i) |
102 |
ryi = q_row(2,i) |
103 |
rzi = q_row(3,i) |
104 |
#else |
105 |
j_start = i + 1 |
106 |
|
107 |
rxi = q(1,i) |
108 |
ryi = q(2,i) |
109 |
rzi = q(3,i) |
110 |
#endif |
111 |
inner: do j = j_start, ncol |
112 |
|
113 |
|
114 |
|
115 |
|
116 |
#ifdef MPI |
117 |
tag_j = tag_col(j) |
118 |
if (newtons_thrd) then |
119 |
if (tag_i <= tag_j) then |
120 |
if (mod(tag_i + tag_j,2) == 0) cycle inner |
121 |
else |
122 |
if (mod(tag_i + tag_j,2) == 1) cycle inner |
123 |
endif |
124 |
|
125 |
endif |
126 |
rxij = wrap(rxi - q_col(1,j), 1) |
127 |
ryij = wrap(ryi - q_col(2,j), 2) |
128 |
rzij = wrap(rzi - q_col(3,j), 3) |
129 |
#else |
130 |
rxij = wrap(rxi - q(1,j), 1) |
131 |
ryij = wrap(ryi - q(2,j), 2) |
132 |
rzij = wrap(rzi - q(3,j), 3) |
133 |
#endif |
134 |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
135 |
|
136 |
#ifdef MPI |
137 |
if (rijsq <= rlstsq .AND. & |
138 |
tag_j /= tag_i) then |
139 |
#else |
140 |
if (rijsq < rlstsq) then |
141 |
#endif |
142 |
nlist = nlist + 1 |
143 |
list(nlist) = j |
144 |
|
145 |
|
146 |
if (rijsq < rcutsq) then |
147 |
|
148 |
r = dsqrt(rijsq) |
149 |
#ifdef MPI |
150 |
atype1 = ident_row(i) |
151 |
#else |
152 |
atype1 = ident(i) |
153 |
#endif |
154 |
call get_dpars(atype1, g_dpars) |
155 |
call rh(r, ptmp, drho, d2rho, g_dpars) |
156 |
|
157 |
! density at site j depends on type of atom at site i |
158 |
#ifdef MPI |
159 |
rho_col(j) = rho_col(j) + ptmp |
160 |
#else |
161 |
rho(j) = rho(j) + ptmp |
162 |
#endif |
163 |
|
164 |
#ifdef MPI |
165 |
atype2 = ident_col(j) |
166 |
#else |
167 |
atype2 = ident(j) |
168 |
#endif |
169 |
call get_dpars(atype2, g_dpars) |
170 |
call rh(r, ptmp, drho, d2rho, g_dpars) |
171 |
|
172 |
! density at site i depends on type of atom at site j |
173 |
#ifdef MPI |
174 |
rho_row(i) = rho_row(i) + ptmp |
175 |
#else |
176 |
rho(i) = rho(i) + ptmp |
177 |
#endif |
178 |
endif |
179 |
endif |
180 |
enddo inner |
181 |
enddo |
182 |
|
183 |
#ifdef MPI |
184 |
point(nrow + 1) = nlist + 1 |
185 |
#else |
186 |
point(natoms) = nlist + 1 |
187 |
#endif |
188 |
|
189 |
else |
190 |
! use the list to find the neighbors |
191 |
do i = 1, nrow |
192 |
JBEG = POINT(I) |
193 |
JEND = POINT(I+1) - 1 |
194 |
|
195 |
! check thiat molecule i has neighbors |
196 |
if (jbeg <= jend) then |
197 |
|
198 |
#ifdef MPI |
199 |
rxi = q_row(1,i) |
200 |
ryi = q_row(2,i) |
201 |
rzi = q_row(3,i) |
202 |
#else |
203 |
rxi = q(1,i) |
204 |
ryi = q(2,i) |
205 |
rzi = q(3,i) |
206 |
#endif |
207 |
|
208 |
do jnab = jbeg, jend |
209 |
j = list(jnab) |
210 |
|
211 |
#ifdef MPI |
212 |
rxij = wrap(rxi - q_col(1,j), 1) |
213 |
ryij = wrap(ryi - q_col(2,j), 2) |
214 |
rzij = wrap(rzi - q_col(3,j), 3) |
215 |
#else |
216 |
rxij = wrap(rxi - q(1,j), 1) |
217 |
ryij = wrap(ryi - q(2,j), 2) |
218 |
rzij = wrap(rzi - q(3,j), 3) |
219 |
#endif |
220 |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
221 |
|
222 |
if (rijsq < rcutsq) then |
223 |
|
224 |
r = dsqrt(rijsq) |
225 |
#ifdef MPI |
226 |
atype1 = ident_row(i) |
227 |
atype2 = ident_col(j) |
228 |
#else |
229 |
atype1 = ident(i) |
230 |
atype2 = ident(j) |
231 |
#endif |
232 |
|
233 |
!! get density for each atom site |
234 |
call get_dpars(atype1, g_dpars) |
235 |
call rh(r, ptmp, drho, d2rho, g_dpars) |
236 |
#ifdef MPI |
237 |
rho_col(j) = rho_col(j) + ptmp |
238 |
#else |
239 |
! density at site j depends on type of atom at site i |
240 |
rho(j) = rho(j) + ptmp |
241 |
#endif |
242 |
|
243 |
call get_dpars(atype2, g_dpars) |
244 |
call rh(r, ptmp, drho, d2rho, g_dpars) |
245 |
#ifdef MPI |
246 |
rho_row(i) = rho_row(i) + ptmp |
247 |
#else |
248 |
! density at site i depends on type of atom at site j |
249 |
rho(i) = rho(i) + ptmp |
250 |
#endif |
251 |
endif |
252 |
enddo |
253 |
endif |
254 |
enddo |
255 |
endif |
256 |
|
257 |
#ifdef MPI |
258 |
!! communicate densities |
259 |
call scatter(rho_row,rho,plan_row) |
260 |
if (newtons_thrd) then |
261 |
call scatter(rho_col,rho_tmp,plan_col) |
262 |
do i = 1, nlocal |
263 |
rho(i) = rho(i) + rho_tmp(i) |
264 |
end do |
265 |
endif |
266 |
#endif |
267 |
|
268 |
return |
269 |
end subroutine calc_glue_dens |
270 |
|
271 |
subroutine calc_glue_forces(nmflag,pot) |
272 |
|
273 |
|
274 |
#ifdef MPI |
275 |
real( kind = DP ), dimension(nlocal) :: frho |
276 |
real( kind = DP ), dimension(nrow) :: frho_row |
277 |
real( kind = DP ), dimension(ncol) :: frho_col |
278 |
|
279 |
real( kind = DP ), dimension(nlocal) :: dfrhodrho |
280 |
real( kind = DP ), dimension(nrow) :: dfrhodrho_row |
281 |
real( kind = DP ), dimension(ncol) :: dfrhodrho_col |
282 |
|
283 |
real( kind = DP ), dimension(nlocal) :: d2frhodrhodrho |
284 |
real( kind = DP ), dimension(nrow) :: d2frhodrhodrho_row |
285 |
real( kind = DP ), dimension(ncol) :: d2frhodrhodrho_col |
286 |
real( kind = DP ), dimension(3,ncol) :: efr |
287 |
|
288 |
real( kind = DP ) :: pot_local, pot_phi_row, pot_Frho, pot_phi, pot_row |
289 |
|
290 |
#else |
291 |
real( kind = DP ), dimension(natoms) :: frho |
292 |
real( kind = DP ), dimension(natoms) :: dfrhodrho |
293 |
real( kind = DP ), dimension(natoms) :: d2frhodrhodrho |
294 |
real( kind = DP ), dimension(3,natoms) :: efr |
295 |
#endif |
296 |
|
297 |
real( kind = DP ),intent(out), optional :: pot |
298 |
real( kind = DP ) :: vptmp, dudr, ftmp |
299 |
|
300 |
real( kind = DP ) :: g_gpars(13), g_dpars(13), g_ppars(20) |
301 |
real( kind = DP ) :: u, u1, u2, phab, rci, rcj |
302 |
real( kind = DP ) :: rha, drha, d2rha, pha, dpha, d2pha |
303 |
real( kind = DP ) :: rhb, drhb, d2rhb, phb, dphb, d2phb |
304 |
|
305 |
|
306 |
|
307 |
|
308 |
real( kind = DP ) :: drhoidr, drhojdr, d2rhoidrdr, d2rhojdrdr |
309 |
real( kind = DP ) :: dvpdr, drdx1, d2vpdrdr, d2 |
310 |
real( kind = DP ) :: kt1, kt2, kt3, ktmp |
311 |
|
312 |
integer :: i, j, dim, atype1, atype2, idim, jdim, dim2, idim2, jdim2 |
313 |
integer :: jbeg, jend, jnab |
314 |
real( kind = DP ) :: rxij, ryij, rzij, rxi, ryi, rzi, rijsq, r |
315 |
|
316 |
|
317 |
integer :: nlist |
318 |
|
319 |
logical, intent(in) :: nmflag |
320 |
logical :: do_pot |
321 |
|
322 |
#ifndef MPI |
323 |
integer :: nrow |
324 |
integer :: ncol |
325 |
|
326 |
nrow = natoms - 1 |
327 |
ncol = natoms |
328 |
#endif |
329 |
|
330 |
|
331 |
do_pot = .false. |
332 |
if (present(pot)) do_pot = .true. |
333 |
|
334 |
#ifndef MPI |
335 |
if (do_pot) pot = 0.0E0_DP |
336 |
f = 0.0E0_DP |
337 |
e = 0.0E0_DP |
338 |
#else |
339 |
f_row = 0.0E0_DP |
340 |
f_col = 0.0E0_DP |
341 |
|
342 |
pot_phi_row = 0.0E0_DP |
343 |
pot_phi = 0.0E0_DP |
344 |
pot_Frho = 0.0E0_DP |
345 |
pot_local = 0.0E0_DP |
346 |
pot_row = 0.0E0_DP |
347 |
|
348 |
e_row = 0.0E0_DP |
349 |
e_col = 0.0E0_DP |
350 |
e_tmp = 0.0E0_DP |
351 |
#endif |
352 |
|
353 |
! get functional for electron density |
354 |
! MPI we calculate this locally then |
355 |
do i = 1, nlocal |
356 |
atype1 = ident(i) |
357 |
|
358 |
call get_gpars(atype1, g_gpars) |
359 |
call uu(rho(i), u, u1, u2, g_gpars) |
360 |
|
361 |
frho(i) = u |
362 |
dfrhodrho(i) = u1 |
363 |
d2frhodrhodrho(i) = u2 |
364 |
#ifndef MPI |
365 |
if (do_pot) pot = pot + u |
366 |
#endif |
367 |
enddo |
368 |
|
369 |
#ifdef MPI |
370 |
!! communicate f(rho) and derivatives |
371 |
|
372 |
call gather(frho,frho_row,plan_row) |
373 |
call gather(dfrhodrho,dfrhodrho_row,plan_row) |
374 |
call gather(frho,frho_col,plan_col) |
375 |
call gather(dfrhodrho,dfrhodrho_col,plan_col) |
376 |
|
377 |
if (nmflag) then |
378 |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
379 |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
380 |
endif |
381 |
#endif |
382 |
|
383 |
do i = 1, nrow |
384 |
JBEG = POINT(i) |
385 |
JEND = POINT(i+1) - 1 |
386 |
! check thiat molecule i has neighbors |
387 |
if (jbeg .le. jend) then |
388 |
#ifdef MPI |
389 |
atype1 = ident_row(i) |
390 |
rxi = q_row(1,i) |
391 |
ryi = q_row(2,i) |
392 |
rzi = q_row(3,i) |
393 |
#else |
394 |
atype1 = ident(i) |
395 |
rxi = q(1,i) |
396 |
ryi = q(2,i) |
397 |
rzi = q(3,i) |
398 |
#endif |
399 |
do jnab = jbeg, jend |
400 |
j = list(jnab) |
401 |
|
402 |
#ifdef MPI |
403 |
rxij = wrap(rxi - q_col(1,j), 1) |
404 |
ryij = wrap(ryi - q_col(2,j), 2) |
405 |
rzij = wrap(rzi - q_col(3,j), 3) |
406 |
#else |
407 |
rxij = wrap(rxi - q(1,j), 1) |
408 |
ryij = wrap(ryi - q(2,j), 2) |
409 |
rzij = wrap(rzi - q(3,j), 3) |
410 |
#endif |
411 |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
412 |
|
413 |
if (rijsq .lt. rcutsq) then |
414 |
|
415 |
|
416 |
r = dsqrt(rijsq) |
417 |
|
418 |
efr(1,j) = -rxij |
419 |
efr(2,j) = -ryij |
420 |
efr(3,j) = -rzij |
421 |
|
422 |
#ifdef MPI |
423 |
atype1 = ident_row(i) |
424 |
#else |
425 |
atype1 = ident(i) |
426 |
#endif |
427 |
|
428 |
call get_dpars(atype1, g_dpars) |
429 |
rci = g_dpars(3) |
430 |
call rh(r, rha, drha, d2rha, g_dpars) |
431 |
call get_ppars(atype1, g_ppars) |
432 |
call v2(r, pha, dpha, d2pha, g_ppars) |
433 |
|
434 |
|
435 |
#ifdef MPI |
436 |
atype2 = ident_col(j) |
437 |
#else |
438 |
atype2 = ident(j) |
439 |
#endif |
440 |
|
441 |
call get_dpars(atype2, g_dpars) |
442 |
rcj = g_dpars(3) |
443 |
call rh(r, rhb, drhb, d2rhb, g_dpars) |
444 |
call get_ppars(atype2, g_ppars) |
445 |
call v2(r, phb, dphb, d2phb, g_ppars) |
446 |
|
447 |
|
448 |
phab = 0.0E0_DP |
449 |
dvpdr = 0.0E0_DP |
450 |
d2vpdrdr = 0.0E0_DP |
451 |
|
452 |
if (r.lt.rci) then |
453 |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
454 |
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
455 |
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
456 |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
457 |
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
458 |
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
459 |
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
460 |
endif |
461 |
|
462 |
if (r.lt.rcj) then |
463 |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
464 |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
465 |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
466 |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
467 |
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
468 |
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
469 |
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
470 |
endif |
471 |
|
472 |
!! add to the total potential energy |
473 |
#ifdef MPI |
474 |
e_row(i) = e_row(i) + phab*0.5 |
475 |
e_col(i) = e_col(i) + phab*0.5 |
476 |
#else |
477 |
if (do_pot) pot = pot + phab |
478 |
#endif |
479 |
|
480 |
drhoidr = drha |
481 |
drhojdr = drhb |
482 |
|
483 |
d2rhoidrdr = d2rha |
484 |
d2rhojdrdr = d2rhb |
485 |
#ifdef MPI |
486 |
dudr = drhojdr*dfrhodrho_row(i)+drhoidr*dfrhodrho_col(j) & |
487 |
+ dvpdr |
488 |
|
489 |
if (nmflag) then |
490 |
d2 = d2vpdrdr + & |
491 |
d2rhoidrdr*dfrhodrho_col(j) + & |
492 |
d2rhojdrdr*dfrhodrho_row(i) + & |
493 |
drhoidr*drhoidr*d2frhodrhodrho_col(j) + & |
494 |
drhojdr*drhojdr*d2frhodrhodrho_row(i) |
495 |
endif |
496 |
#else |
497 |
|
498 |
dudr = drhojdr*dfrhodrho(i)+drhoidr*dfrhodrho(j) & |
499 |
+ dvpdr |
500 |
|
501 |
if (nmflag) then |
502 |
d2 = d2vpdrdr + & |
503 |
d2rhoidrdr*dfrhodrho(j) + & |
504 |
d2rhojdrdr*dfrhodrho(i) + & |
505 |
drhoidr*drhoidr*d2frhodrhodrho(j) + & |
506 |
drhojdr*drhojdr*d2frhodrhodrho(i) |
507 |
endif |
508 |
#endif |
509 |
|
510 |
do dim = 1, 3 |
511 |
|
512 |
drdx1 = efr(dim,j) / r |
513 |
ftmp = dudr * drdx1 |
514 |
#ifdef MPI |
515 |
f_col(dim,j) = f_col(dim,j) - ftmp |
516 |
f_row(dim,i) = f_row(dim,i) + ftmp |
517 |
#else |
518 |
f(dim,j) = f(dim,j) - ftmp |
519 |
f(dim,i) = f(dim,i) + ftmp |
520 |
#endif |
521 |
if (nmflag) then |
522 |
idim = 3 * (i-1) + dim |
523 |
jdim = 3 * (j-1) + dim |
524 |
|
525 |
do dim2 = 1, 3 |
526 |
|
527 |
kt1 = d2 * efr(dim,j) * efr(dim2,j)/r/r |
528 |
kt2 = - dudr * efr(dim,j) * efr(dim2,j)/r/r/r |
529 |
|
530 |
if (dim.eq.dim2) then |
531 |
kt3 = dudr / r |
532 |
else |
533 |
kt3 = 0.0E0_DP |
534 |
endif |
535 |
|
536 |
! The factor of 2 below is to compensate for |
537 |
! overcounting. |
538 |
! Mass weighting is done separately... |
539 |
|
540 |
ktmp = (kt1+kt2+kt3)/2.0E0_DP |
541 |
idim2 = 3 * (i-1) + dim2 |
542 |
jdim2 = 3 * (j-1) + dim2 |
543 |
|
544 |
d(idim, idim2) = d(idim,idim2) + ktmp |
545 |
d(idim2, idim) = d(idim2,idim) + ktmp |
546 |
|
547 |
d(idim, jdim2) = d(idim,jdim2) - ktmp |
548 |
d(idim2, jdim) = d(idim2,jdim) - ktmp |
549 |
|
550 |
d(jdim, idim2) = d(jdim,idim2) - ktmp |
551 |
d(jdim2, idim) = d(jdim2,idim) - ktmp |
552 |
|
553 |
d(jdim, jdim2) = d(jdim,jdim2) + ktmp |
554 |
d(jdim2, jdim) = d(jdim2,jdim) + ktmp |
555 |
|
556 |
enddo |
557 |
endif |
558 |
enddo |
559 |
|
560 |
endif |
561 |
enddo |
562 |
endif |
563 |
enddo |
564 |
|
565 |
|
566 |
|
567 |
#ifdef MPI |
568 |
!!distribute forces |
569 |
call scatter(f_row,f,plan_row3) |
570 |
if (newtons_thrd) then |
571 |
call scatter(f_col,f_tmp,plan_col3) |
572 |
do i = 1,nlocal |
573 |
do dim = 1,3 |
574 |
f(dim,i) = f(dim,i) + f_tmp(dim,i) |
575 |
end do |
576 |
end do |
577 |
endif |
578 |
|
579 |
|
580 |
if (do_pot) then |
581 |
! scatter/gather pot_row into the members of my column |
582 |
call scatter(e_row,e_tmp,plan_row) |
583 |
|
584 |
! scatter/gather pot_local into all other procs |
585 |
! add resultant to get total pot |
586 |
do i = 1, nlocal |
587 |
pot_local = pot_local + frho(i) + e_tmp(i) |
588 |
enddo |
589 |
if (newtons_thrd) then |
590 |
e_tmp = 0.0E0_DP |
591 |
call scatter(e_col,e_tmp,plan_col) |
592 |
do i = 1, nlocal |
593 |
pot_local = pot_local + e_tmp(i) |
594 |
enddo |
595 |
endif |
596 |
|
597 |
|
598 |
call mpi_reduce(pot_local,pot,1,mpi_double_precision, & |
599 |
mpi_sum,0,mpi_comm_world,mpi_err) |
600 |
endif |
601 |
#endif |
602 |
|
603 |
if (nmflag) then |
604 |
call mass_weight() |
605 |
endif |
606 |
|
607 |
|
608 |
return |
609 |
end subroutine calc_glue_forces |
610 |
|
611 |
subroutine initialize_glue() |
612 |
use model_module |
613 |
include 'headers/atom.h' |
614 |
! Order of the dpars array: |
615 |
! 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 |
616 |
! RRD,RRB,RRC,RHOD,RHOA,R1I,R2I,R3I,R1II,R2II,R3II,R2III,R3III |
617 |
! |
618 |
! Order of the gpars array: |
619 |
! 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 |
620 |
! DB, UB,DSW,B0I,B1I,B2I,B3I,B4I,B2II,B3II,B4II,B2III,B3III |
621 |
! Order of the ppars array: |
622 |
! |
623 |
! 1,2, 3, 4 , 5 , 6 , 7 , 8 , 9 , 10, 11 , 12 , 13 , 14 , 15 , 16 , 17 , |
624 |
! D,A,RC,PHI1,PHI2,A0I,A1I,A2I,A3I,A4I,A0II,A1II,A2II,A3II,A4II,A5II,A6II, |
625 |
! |
626 |
! 18 , 19 , 20 |
627 |
! A3III,A4III,A5III |
628 |
! |
629 |
! units are Angstroms for the distances, kcal/mol for the potentials |
630 |
! the r coefficients are unchanged since they just give the density. |
631 |
|
632 |
|
633 |
|
634 |
|
635 |
call allocate_glue_module(n_glatypes) |
636 |
|
637 |
glatype(1) = Au_atom |
638 |
glatype(2) = Pb_atom |
639 |
|
640 |
dpars(1,1) = 0.2878207442141723D+01 |
641 |
dpars(1,2) = 0.3500000000000000D+01 |
642 |
dpars(1,3) = 0.3900000000000000D+01 |
643 |
dpars(1,4) = 0.1000000000000000D+01 |
644 |
dpars(1,5) = 0.0000000000000000D+00 |
645 |
dpars(1,6) = -0.6800000000000000D+00 |
646 |
dpars(1,7) = 0.7500000000000000D+00 |
647 |
dpars(1,8) = -0.1333333333333333D+01 |
648 |
dpars(1,9) = -0.6800000000000000D+00 |
649 |
dpars(1,10) = 0.7500000000000000D+00 |
650 |
dpars(1,11) = -0.1527241171296038D+01 |
651 |
dpars(1,12) = 0.5578188675490974D+01 |
652 |
dpars(1,13) = 0.6132971688727435D+01 |
653 |
|
654 |
dpars(2,1) = 0.3471540742235355D+01 |
655 |
dpars(2,2) = 0.4909500000000000D+01 |
656 |
dpars(2,3) = 0.5503000000000000D+01 |
657 |
dpars(2,4) = 0.8500000000000000D+00 |
658 |
dpars(2,5) = 0.3000000000000000D+00 |
659 |
dpars(2,6) = -0.3800000000000000D+00 |
660 |
dpars(2,7) = 0.2450000000000000D+00 |
661 |
dpars(2,8) = -0.5166666666666667D+00 |
662 |
dpars(2,9) = -0.3800000000000000D+00 |
663 |
dpars(2,10) = 0.2450000000000000D+00 |
664 |
dpars(2,11) = -0.1715828759323021D+00 |
665 |
dpars(2,12) = 0.1308624193974091D+01 |
666 |
dpars(2,13) = 0.7699032959082642D+00 |
667 |
|
668 |
gpars(1,1) = 0.1200000000000000D+02 |
669 |
gpars(1,2) = -0.3300000000000000D+01*23.06054E0_DP |
670 |
gpars(1,3) = 0.9358157767784574D+01 |
671 |
gpars(1,4) = -0.2793388616771698D+01*23.06054E0_DP |
672 |
gpars(1,5) = -0.3419999999999999D+00*23.06054E0_DP |
673 |
gpars(1,6) = 0.3902327808424106D-01*23.06054E0_DP |
674 |
gpars(1,7) = 0.7558829951858879D-02*23.06054E0_DP |
675 |
gpars(1,8) = 0.3090472511796849D-03*23.06054E0_DP |
676 |
gpars(1,9) = 0.8618226772941980D-01*23.06054E0_DP |
677 |
gpars(1,10) = 0.4341701445034724D-02*23.06054E0_DP |
678 |
gpars(1,11) = -0.3044398779375916D-03*23.06054E0_DP |
679 |
gpars(1,12) = 0.8618226772941980D-01*23.06054E0_DP |
680 |
gpars(1,13) = 0.4325981467602070D-02*23.06054E0_DP |
681 |
|
682 |
gpars(2,1) = 0.1200000000000000D+02 |
683 |
gpars(2,2) = -0.1850000000000000D+01*23.06054E0_DP |
684 |
gpars(2,3) = 0.9081433382788202D+01 |
685 |
gpars(2,4) = -0.1536837858573856D+01*23.06054E0_DP |
686 |
gpars(2,5) = -0.1850000000000000D+00*23.06054E0_DP |
687 |
gpars(2,6) = -0.1515954156009047D-01*23.06054E0_DP |
688 |
gpars(2,7) = -0.1478056600250295D-02*23.06054E0_DP |
689 |
gpars(2,8) = 0.0000000000000000D+00*23.06054E0_DP |
690 |
gpars(2,9) = 0.1526631307568407D-01*23.06054E0_DP |
691 |
gpars(2,10) = -0.1820707358322264D-01*23.06054E0_DP |
692 |
gpars(2,11) = -0.3714503267605675D-02*23.06054E0_DP |
693 |
gpars(2,12) = 0.1526631307568407D-01*23.06054E0_DP |
694 |
gpars(2,13) = 0.3239697893498678D-01*23.06054E0_DP |
695 |
|
696 |
ppars(1,1) = 0.2878207442141723D+01 |
697 |
ppars(1,2) = 0.4070400000000000D+01 |
698 |
ppars(1,3) = 0.3700000000000000D+01 |
699 |
ppars(1,4) = -0.8000000000000000D-01 |
700 |
ppars(1,5) = 0.0000000000000000D+00 |
701 |
ppars(1,6) = -0.8000000000000000D-01*23.06054E0_DP |
702 |
ppars(1,7) = 0.0000000000000000D+00*23.06054E0_DP |
703 |
ppars(1,8) = 0.7619231375231362D+00*23.06054E0_DP |
704 |
ppars(1,9) = -0.8333333333333333D+00*23.06054E0_DP |
705 |
ppars(1,10) = -0.1211483464993159D+00*23.06054E0_DP |
706 |
ppars(1,11) = -0.8000000000000000D-01*23.06054E0_DP |
707 |
ppars(1,12) = 0.0000000000000000D+00*23.06054E0_DP |
708 |
ppars(1,13) = 0.7619231375231362D+00*23.06054E0_DP |
709 |
ppars(1,14) = -0.8333333333333333D+00*23.06054E0_DP |
710 |
ppars(1,15) = -0.1096009851140349D+01*23.06054E0_DP |
711 |
ppars(1,16) = 0.2158417178555998D+01*23.06054E0_DP |
712 |
ppars(1,17) = -0.9128915709636862D+00*23.06054E0_DP |
713 |
ppars(1,18) = 0.0000000000000000D+00*23.06054E0_DP |
714 |
ppars(1,19) = 0.0000000000000000D+00*23.06054E0_DP |
715 |
ppars(1,20) = 0.0000000000000000D+00*23.06054E0_DP |
716 |
|
717 |
ppars(2,1) = 0.3471540742235355D+01 |
718 |
ppars(2,2) = 0.4909500000000000D+01 |
719 |
ppars(2,3) = 0.4230000000000000D+01 |
720 |
ppars(2,4) = -0.3000000000000000D-01 |
721 |
ppars(2,5) = 0.0000000000000000D+00 |
722 |
ppars(2,6) = -0.3000000000000000D-01*23.06054E0_DP |
723 |
ppars(2,7) = 0.0000000000000000D+00*23.06054E0_DP |
724 |
ppars(2,8) = 0.1102661976296813D+00*23.06054E0_DP |
725 |
ppars(2,9) = -0.8166666666666667D+00*23.06054E0_DP |
726 |
ppars(2,10) = 0.4072201316247714D-01*23.06054E0_DP |
727 |
ppars(2,11) = -0.3000000000000000D-01*23.06054E0_DP |
728 |
ppars(2,12) = 0.0000000000000000D+00*23.06054E0_DP |
729 |
ppars(2,13) = 0.1102661976296813D+00*23.06054E0_DP |
730 |
ppars(2,14) = -0.8166666666666667D+00*23.06054E0_DP |
731 |
ppars(2,15) = 0.3439976422630956D+01*23.06054E0_DP |
732 |
ppars(2,16) = -0.5105760527431719D+01*23.06054E0_DP |
733 |
ppars(2,17) = 0.2448028237231130D+01*23.06054E0_DP |
734 |
ppars(2,18) = 0.0000000000000000D+00*23.06054E0_DP |
735 |
ppars(2,19) = 0.0000000000000000D+00*23.06054E0_DP |
736 |
ppars(2,20) = 0.0000000000000000D+00*23.06054E0_DP |
737 |
|
738 |
return |
739 |
end subroutine initialize_glue |
740 |
|
741 |
subroutine get_dpars(atype, atmp) |
742 |
|
743 |
|
744 |
|
745 |
|
746 |
real( kind = DP ), dimension(13) :: atmp(13) |
747 |
integer :: atype, i, j |
748 |
|
749 |
do i = 1, n_glatypes |
750 |
if (atype.eq.glatype(i)) then |
751 |
do j = 1, 13 |
752 |
atmp(j) = dpars(i,j) |
753 |
enddo |
754 |
return |
755 |
endif |
756 |
enddo |
757 |
call error('GET_DPARS','Unknown atom type for force field') |
758 |
end subroutine get_dpars |
759 |
|
760 |
subroutine get_gpars(atype, atmp) |
761 |
|
762 |
|
763 |
double precision atmp(13) |
764 |
integer atype, i, j |
765 |
|
766 |
do i = 1, n_glatypes |
767 |
if (atype.eq.glatype(i)) then |
768 |
do j = 1, 13 |
769 |
atmp(j) = gpars(i,j) |
770 |
enddo |
771 |
return |
772 |
endif |
773 |
enddo |
774 |
|
775 |
|
776 |
call error('GET_GPARS','Unknown atom type for force field') |
777 |
|
778 |
end subroutine get_gpars |
779 |
|
780 |
subroutine get_ppars(atype, atmp) |
781 |
|
782 |
|
783 |
|
784 |
double precision atmp(20) |
785 |
integer atype, i, j |
786 |
|
787 |
do i = 1, n_glatypes |
788 |
if (atype.eq.glatype(i)) then |
789 |
do j = 1, 20 |
790 |
atmp(j) = ppars(i,j) |
791 |
enddo |
792 |
return |
793 |
endif |
794 |
enddo |
795 |
|
796 |
call error('GET_GPARS','Unknown atom type for force field') |
797 |
|
798 |
end subroutine get_ppars |
799 |
|
800 |
subroutine rh(r, rho, drho, d2rho, g_dpars) |
801 |
|
802 |
! returns the density function rho(r) and its first two derivatives |
803 |
! at distance r. |
804 |
! |
805 |
! Order of the dpars array: |
806 |
! 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 |
807 |
! RRD,RRB,RRC,RHOD,RHOA,R1I,R2I,R3I,R1II,R2II,R3II,R2III,R3III |
808 |
|
809 |
|
810 |
double precision r, rho, drho, d2rho,g_dpars(13) |
811 |
double precision x |
812 |
|
813 |
if (r.ge.g_dpars(3)) then |
814 |
! after cut radius it is all zero : |
815 |
rho = 0.E0_DP |
816 |
drho = 0.E0_DP |
817 |
d2rho = 0.E0_DP |
818 |
else if (r.ge.g_dpars(2)) then |
819 |
! region iii (release) with a spline : |
820 |
x = r - g_dpars(3) |
821 |
rho = (x**2) * (g_dpars(12) + x*g_dpars(13)) |
822 |
drho = x * (2.E0_DP*g_dpars(12) + x*3.E0_DP*g_dpars(13)) |
823 |
d2rho = 2.E0_DP*g_dpars(12) + x*6.E0_DP*g_dpars(13) |
824 |
else if (r.ge.g_dpars(1)) then |
825 |
! region ii (sustain) with a spline : |
826 |
x = r - g_dpars(1) |
827 |
rho = g_dpars(4) + x*(g_dpars(9) + x*(g_dpars(10) + x*g_dpars(11))) |
828 |
drho = g_dpars(9) + x*(2.E0_DP*g_dpars(10) + x*3.E0_DP*g_dpars(11)) |
829 |
d2rho = 2.E0_DP*g_dpars(10) + x*6.E0_DP*g_dpars(11) |
830 |
else |
831 |
! region i (decay) with a spline : |
832 |
x = r - g_dpars(1) |
833 |
rho = g_dpars(4) + x*(g_dpars(6) + x*(g_dpars(7) + x*g_dpars(8))) |
834 |
drho = g_dpars(6) + x*(2.E0_DP*g_dpars(7) + x*3.E0_DP*g_dpars(8)) |
835 |
d2rho = 2.E0_DP*g_dpars(7) + x*6.E0_DP*g_dpars(8) |
836 |
endif |
837 |
|
838 |
return |
839 |
end subroutine rh |
840 |
|
841 |
subroutine uu(dens, u, u1, u2, g_gpars) |
842 |
|
843 |
! returns the function u(n) and its two first derivatives at n=dens |
844 |
! |
845 |
! Order of the gpars array: |
846 |
! 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 |
847 |
! DB, UB,DSW,B0I,B1I,B2I,B3I,B4I,B2II,B3II,B4II,B2III,B3III |
848 |
|
849 |
double precision dens, u, u1, u2, g_gpars(13) |
850 |
double precision x |
851 |
|
852 |
if (dens.gt.g_gpars(1)) then |
853 |
! region iii |
854 |
x = dens - g_gpars(1) |
855 |
u = g_gpars(2) + (x**2) * (g_gpars(12) + x*g_gpars(13)) |
856 |
u1 = x*(2.E0_DP*g_gpars(12) + x*3.E0_DP*g_gpars(13)) |
857 |
u2 = 2.E0_DP*g_gpars(12) + x*6.E0_DP*g_gpars(13) |
858 |
else if (dens.gt.g_gpars(3)) then |
859 |
! region ii |
860 |
x = dens - g_gpars(1) |
861 |
u = g_gpars(2) + (x**2) * (g_gpars(9) + & |
862 |
x*(g_gpars(10) + x*g_gpars(11))) |
863 |
u1 = x*(2.E0_DP*g_gpars(9) + x*(3.E0_DP*g_gpars(10) + x*4.E0_DP*g_gpars(11))) |
864 |
u2 = 2.E0_DP*g_gpars(9) + x*(6.E0_DP*g_gpars(10) + x*12.E0_DP*g_gpars(11)) |
865 |
else |
866 |
! region i |
867 |
x = dens - g_gpars(3) |
868 |
u = g_gpars(4) + x*(g_gpars(5) + x*(g_gpars(6) + & |
869 |
x*(g_gpars(7) + x*g_gpars(8)))) |
870 |
u1 = g_gpars(5) + x*(2.E0_DP*g_gpars(6) + x*(3.E0_DP*g_gpars(7) & |
871 |
+ x*4.E0_DP*g_gpars(8))) |
872 |
u2 = 2.E0_DP*g_gpars(6) + x*(6.E0_DP*g_gpars(7) + x*12.E0_DP*g_gpars(8)) |
873 |
endif |
874 |
return |
875 |
end subroutine uu |
876 |
|
877 |
subroutine v2(r, phi, dphi, d2phi, g_ppars) |
878 |
|
879 |
! returns the potential and its first two derivatives at distance r |
880 |
! |
881 |
! Order of the ppars array: |
882 |
! |
883 |
! 1,2, 3, 4 , 5 , 6 , 7 , 8 , 9 , 10, 11 , 12 , 13 , 14 , 15 , 16 , 17 , |
884 |
! D,A,RC,PHI1,PHI2,A0I,A1I,A2I,A3I,A4I,A0II,A1II,A2II,A3II,A4II,A5II,A6II, |
885 |
! |
886 |
! 18 , 19 , 20 |
887 |
! A3III,A4III,A5III |
888 |
|
889 |
double precision r, phi, dphi, d2phi, g_ppars(20) |
890 |
double precision x |
891 |
|
892 |
if (r.ge.g_ppars(3)) then |
893 |
phi = 0.E0_DP |
894 |
dphi = 0.E0_DP |
895 |
d2phi = 0.E0_DP |
896 |
else if (r.ge.g_ppars(2)) then |
897 |
! region iii, after second neighbours. |
898 |
! this works only if rc.gt.a, i.e. when the potential is |
899 |
! a true second neighbours potential ; otherwise control |
900 |
! passes to region ii. |
901 |
x = r - g_ppars(3) |
902 |
phi = (x**3) * (g_ppars(20)*x**2 + g_ppars(19)*x + g_ppars(18)) |
903 |
dphi = (x**2) * (5.E0_DP*g_ppars(20)*x**2 + 4.E0_DP*g_ppars(19)*x + & |
904 |
3.E0_DP*g_ppars(18)) |
905 |
d2phi = x * (20.E0_DP*g_ppars(20)*x**2 + 12.E0_DP*g_ppars(19)*x & |
906 |
+ 6.E0_DP*g_ppars(18)) |
907 |
else if (r.ge.g_ppars(1)) then |
908 |
! region ii, between first and second neighbours. |
909 |
x = r - g_ppars(1) |
910 |
phi = g_ppars(11) + x*(g_ppars(12) + x*(g_ppars(13) + & |
911 |
x*(g_ppars(14) + x*(g_ppars(15) + x*(g_ppars(16) & |
912 |
+ x*g_ppars(17)))))) |
913 |
dphi = g_ppars(12) + x*(2.E0_DP*g_ppars(13) + x*(3.E0_DP*g_ppars(14) + & |
914 |
x*(4.E0_DP*g_ppars(15) + x*(5.E0_DP*g_ppars(16) + x*6.E0_DP*g_ppars(17))))) |
915 |
d2phi = 2.E0_DP*g_ppars(13) + x*(6.E0_DP*g_ppars(14) + x*(12.E0_DP*g_ppars(15) + & |
916 |
x*(20.E0_DP*g_ppars(16) + x*30.E0_DP*g_ppars(17)))) |
917 |
else |
918 |
! region i, before first neighbours. |
919 |
x = r - g_ppars(1) |
920 |
phi = g_ppars(6) + x*(g_ppars(7) + x*(g_ppars(8) + & |
921 |
x*(g_ppars(9) + x*g_ppars(10)))) |
922 |
dphi = g_ppars(7) + x*(2.E0_DP*g_ppars(8) + x*(3.E0_DP*g_ppars(9) & |
923 |
+ x*4.E0_DP*g_ppars(10))) |
924 |
d2phi = 2.E0_DP*(g_ppars(8) + x*(3.E0_DP*g_ppars(9) + & |
925 |
x*6.E0_DP*g_ppars(10))) |
926 |
endif |
927 |
return |
928 |
end subroutine v2 |
929 |
|
930 |
subroutine mass_weight() |
931 |
integer ia, ja, dim, dim2, idim, idim2 |
932 |
real( kind = DP ) :: mt, m1, m2, wt |
933 |
|
934 |
|
935 |
do ia = 1, natoms |
936 |
m1 = mass(ia) |
937 |
do ja = 1, natoms |
938 |
m2 = mass(ja) |
939 |
wt = 1.0E0_DP/dsqrt(m1*m2) |
940 |
do dim = 1, 3 |
941 |
idim = 3 * (ia-1) + dim |
942 |
do dim2 = 1, 3 |
943 |
idim2 = 3 * (ja-1) + dim2 |
944 |
d(idim,idim2) = d(idim,idim2)*wt |
945 |
enddo |
946 |
enddo |
947 |
enddo |
948 |
enddo |
949 |
|
950 |
end subroutine mass_weight |
951 |
|
952 |
|
953 |
|
954 |
|
955 |
|
956 |
|
957 |
end module glue_module |