| 1 |
module goddard_module |
| 2 |
use definitions, ONLY : ndim,DP |
| 3 |
use simulation |
| 4 |
use parameter |
| 5 |
use second_deriv |
| 6 |
use force_utilities, ONLY : wrap,check,save_nlist |
| 7 |
#ifdef MPI |
| 8 |
use mpi_module |
| 9 |
#endif |
| 10 |
|
| 11 |
real( kind = DP ),allocatable, dimension(:) :: c |
| 12 |
real( kind = DP ),allocatable, dimension(:,:) :: BigD |
| 13 |
real( kind = DP ),allocatable, dimension(:,:) :: alpha |
| 14 |
real( kind = DP ),allocatable, dimension(:,:) :: m |
| 15 |
real( kind = DP ),allocatable, dimension(:,:) :: n |
| 16 |
real( kind = DP ),allocatable, dimension(:,:) :: rcutg |
| 17 |
real( kind = DP ),allocatable, dimension(:,:) :: vpair_rcut |
| 18 |
real( kind = DP ),allocatable, dimension(:,:) :: rho_rcut |
| 19 |
|
| 20 |
!! private force arrays |
| 21 |
|
| 22 |
|
| 23 |
|
| 24 |
|
| 25 |
|
| 26 |
|
| 27 |
private :: c, BigD, alpha, m, n, vpair_rcut |
| 28 |
public :: rcutg |
| 29 |
!private :: allocate_goddard_module, mass_weight |
| 30 |
|
| 31 |
public :: calc_goddard_dens,calc_goddard_forces,initialize_goddard |
| 32 |
!public :: deallocate_goddard_module |
| 33 |
|
| 34 |
contains |
| 35 |
|
| 36 |
|
| 37 |
subroutine allocate_goddard_module(n_size_atype) |
| 38 |
integer, intent(in) :: n_size_atype |
| 39 |
|
| 40 |
|
| 41 |
allocate(c(n_size_atype)) |
| 42 |
allocate(BigD(n_size_atype,n_size_atype)) |
| 43 |
allocate(alpha(n_size_atype,n_size_atype)) |
| 44 |
allocate(m(n_size_atype,n_size_atype)) |
| 45 |
allocate(n(n_size_atype,n_size_atype)) |
| 46 |
allocate(rcutg(n_size_atype,n_size_atype)) |
| 47 |
allocate(vpair_rcut(n_size_atype,n_size_atype)) |
| 48 |
allocate(rho_rcut(n_size_atype,n_size_atype)) |
| 49 |
|
| 50 |
end subroutine allocate_goddard_module |
| 51 |
|
| 52 |
subroutine deallocate_goddard_module |
| 53 |
deallocate(c) |
| 54 |
deallocate(BigD) |
| 55 |
deallocate(alpha) |
| 56 |
deallocate(m) |
| 57 |
deallocate(n) |
| 58 |
deallocate(rcutg) |
| 59 |
deallocate(vpair_rcut) |
| 60 |
deallocate(rho_rcut) |
| 61 |
|
| 62 |
end subroutine deallocate_goddard_module |
| 63 |
|
| 64 |
subroutine calc_goddard_dens(update_nlist) |
| 65 |
|
| 66 |
! include 'headers/sizes.h' |
| 67 |
|
| 68 |
|
| 69 |
real( kind = DP ) ptmp |
| 70 |
integer :: i, j, atype1, atype2, nlist, jbeg, jend, jnab |
| 71 |
real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
| 72 |
real( kind = DP ) :: aij, mij, rcij, r |
| 73 |
integer :: j_start |
| 74 |
integer :: tag_i,tag_j |
| 75 |
logical, intent(inout) :: update_nlist |
| 76 |
|
| 77 |
#ifndef MPI |
| 78 |
integer :: nrow |
| 79 |
integer :: ncol |
| 80 |
|
| 81 |
nrow = natoms - 1 |
| 82 |
ncol = natoms |
| 83 |
#endif |
| 84 |
|
| 85 |
|
| 86 |
#ifdef MPI |
| 87 |
rho_row = 0.0E0_DP |
| 88 |
rho_col = 0.0E0_DP |
| 89 |
j_start = 1 |
| 90 |
#else |
| 91 |
rho = 0.0E0_DP |
| 92 |
#endif |
| 93 |
|
| 94 |
if (update_nlist) then |
| 95 |
|
| 96 |
! save current configuration, contruct neighbor list, |
| 97 |
! and calculate forces |
| 98 |
call save_nlist() |
| 99 |
|
| 100 |
nlist = 0 |
| 101 |
|
| 102 |
do i = 1, nrow |
| 103 |
point(i) = nlist + 1 |
| 104 |
#ifdef MPI |
| 105 |
tag_i = tag_row(i) |
| 106 |
rxi = q_row(1,i) |
| 107 |
ryi = q_row(2,i) |
| 108 |
rzi = q_row(3,i) |
| 109 |
#else |
| 110 |
j_start = i + 1 |
| 111 |
rxi = q(1,i) |
| 112 |
ryi = q(2,i) |
| 113 |
rzi = q(3,i) |
| 114 |
#endif |
| 115 |
inner: do j = j_start, ncol |
| 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 |
|
| 127 |
|
| 128 |
|
| 129 |
rxij = wrap(rxi - q_col(1,j), 1) |
| 130 |
ryij = wrap(ryi - q_col(2,j), 2) |
| 131 |
rzij = wrap(rzi - q_col(3,j), 3) |
| 132 |
|
| 133 |
#else |
| 134 |
rxij = wrap(rxi - q(1,j),1) |
| 135 |
ryij = wrap(ryi - q(2,j),2) |
| 136 |
rzij = wrap(rzi - q(3,j),3) |
| 137 |
#endif |
| 138 |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 139 |
|
| 140 |
#ifdef MPI |
| 141 |
if (rijsq <= rlstsq .AND. & |
| 142 |
tag_j /= tag_i) then |
| 143 |
#else |
| 144 |
|
| 145 |
if (rijsq < rlstsq) then |
| 146 |
#endif |
| 147 |
|
| 148 |
nlist = nlist + 1 |
| 149 |
list(nlist) = j |
| 150 |
|
| 151 |
! rcutsq is the largest of the pairwise cutoffs |
| 152 |
|
| 153 |
if (rijsq < rcutsq) then |
| 154 |
|
| 155 |
! go ahead and do the atomic interactions: |
| 156 |
|
| 157 |
#ifdef MPI |
| 158 |
atype1 = ident_row(i) |
| 159 |
atype2 = ident_col(j) |
| 160 |
#else |
| 161 |
atype1 = ident(i) |
| 162 |
atype2 = ident(j) |
| 163 |
#endif |
| 164 |
aij = alpha(atype1, atype2) |
| 165 |
mij = m(atype1, atype2) |
| 166 |
rcij = rcutg(atype1, atype2) |
| 167 |
r = dsqrt(rijsq) |
| 168 |
|
| 169 |
!rcij is the pairwise cutoff radius |
| 170 |
if (r <= rcij) then |
| 171 |
|
| 172 |
ptmp = (aij/r)**mij |
| 173 |
#ifdef MPI |
| 174 |
rho_row(i) = rho_row(i) + ptmp |
| 175 |
rho_col(i) = rho_col(i) + ptmp |
| 176 |
#else |
| 177 |
rho(i) = rho(i) + ptmp |
| 178 |
rho(j) = rho(j) + ptmp |
| 179 |
#endif |
| 180 |
|
| 181 |
endif |
| 182 |
endif |
| 183 |
endif |
| 184 |
enddo inner |
| 185 |
enddo |
| 186 |
#ifdef MP |
| 187 |
point(nrow + 1) = nlist + 1 |
| 188 |
#else |
| 189 |
point(natoms) = nlist + 1 |
| 190 |
#endif |
| 191 |
|
| 192 |
else |
| 193 |
! use the list to find the neighbors |
| 194 |
do i = 1, natoms -1 |
| 195 |
JBEG = POINT(I) |
| 196 |
JEND = POINT(I+1) - 1 |
| 197 |
! check thiat molecule i has neighbors |
| 198 |
if (jbeg <= jend) then |
| 199 |
#ifdef MPI |
| 200 |
rxi = q_row(1,i) |
| 201 |
ryi = q_row(2,i) |
| 202 |
rzi = q_row(3,i) |
| 203 |
#else |
| 204 |
rxi = q(1,i) |
| 205 |
ryi = q(2,i) |
| 206 |
rzi = q(3,i) |
| 207 |
#endif |
| 208 |
do jnab = jbeg, jend |
| 209 |
j = list(jnab) |
| 210 |
#ifdef MPI |
| 211 |
rxij = wrap(rxi - q_col(1,j), 1) |
| 212 |
ryij = wrap(ryi - q_col(2,j), 2) |
| 213 |
rzij = wrap(rzi - q_col(3,j), 3) |
| 214 |
#else |
| 215 |
rxij = wrap(rxi - q(1,j), 1) |
| 216 |
ryij = wrap(ryi - q(2,j), 2) |
| 217 |
rzij = wrap(rzi - q(3,j), 3) |
| 218 |
#endif |
| 219 |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 220 |
|
| 221 |
if (rijsq .lt. rcutsq) then |
| 222 |
! go ahead and do the atomic interactions: |
| 223 |
#ifdef MPI |
| 224 |
atype1 = ident_row(i) |
| 225 |
atype2 = ident_col(j) |
| 226 |
#else |
| 227 |
atype1 = ident(i) |
| 228 |
atype2 = ident(j) |
| 229 |
#endif |
| 230 |
|
| 231 |
aij = alpha(atype1, atype2) |
| 232 |
mij = m(atype1, atype2) |
| 233 |
rcij = rcutg(atype1, atype2) |
| 234 |
r = dsqrt(rijsq) |
| 235 |
|
| 236 |
!rcij is the pairwise cutoff radius |
| 237 |
|
| 238 |
if (r.le.rcij) then |
| 239 |
|
| 240 |
ptmp = (aij/r)**mij |
| 241 |
|
| 242 |
#ifdef MPI |
| 243 |
rho_row(i) = rho_row(i) + ptmp |
| 244 |
rho_col(j) = rho_col(j) + ptmp |
| 245 |
#else |
| 246 |
rho(i) = rho(i) + ptmp |
| 247 |
rho(j) = rho(j) + ptmp |
| 248 |
#endif |
| 249 |
endif |
| 250 |
endif |
| 251 |
enddo |
| 252 |
endif |
| 253 |
enddo |
| 254 |
endif |
| 255 |
|
| 256 |
#ifdef MPI |
| 257 |
!! communicate densities |
| 258 |
call scatter(rho_row,rho,plan_row) |
| 259 |
if (newtons_thrd) then |
| 260 |
call scatter(rho_col,rho_tmp,plan_col) |
| 261 |
do i = 1, nlocal |
| 262 |
rho(i) = rho(i) + rho_tmp(i) |
| 263 |
end do |
| 264 |
endif |
| 265 |
#endif |
| 266 |
|
| 267 |
|
| 268 |
|
| 269 |
return |
| 270 |
end subroutine calc_goddard_dens |
| 271 |
|
| 272 |
subroutine calc_goddard_forces(nmflag,pot) |
| 273 |
|
| 274 |
! include 'headers/sizes.h' |
| 275 |
|
| 276 |
|
| 277 |
#ifdef MPI |
| 278 |
real( kind = DP ), dimension(nlocal) :: frho |
| 279 |
real( kind = DP ), dimension(nrow) :: frho_row |
| 280 |
real( kind = DP ), dimension(ncol) :: frho_col |
| 281 |
|
| 282 |
real( kind = DP ), dimension(nlocal) :: dfrhodrho |
| 283 |
real( kind = DP ), dimension(nrow) :: dfrhodrho_row |
| 284 |
real( kind = DP ), dimension(ncol) :: dfrhodrho_col |
| 285 |
|
| 286 |
real( kind = DP ), dimension(nlocal) :: d2frhodrhodrho |
| 287 |
real( kind = DP ), dimension(nrow) :: d2frhodrhodrho_row |
| 288 |
real( kind = DP ), dimension(ncol) :: d2frhodrhodrho_col |
| 289 |
real( kind = DP ), dimension(ndim,ncol) :: efr |
| 290 |
|
| 291 |
real( kind = DP ) :: pot_local, pot_phi_row, pot_Frho, pot_phi, pot_row |
| 292 |
|
| 293 |
#else |
| 294 |
real( kind = DP ), dimension(natoms) :: frho |
| 295 |
real( kind = DP ), dimension(natoms) :: dfrhodrho |
| 296 |
real( kind = DP ), dimension(natoms) :: d2frhodrhodrho |
| 297 |
real( kind = DP ), dimension(ndim,natoms) :: efr |
| 298 |
#endif |
| 299 |
|
| 300 |
|
| 301 |
real( kind = DP ), intent(out), optional :: pot |
| 302 |
real( kind = DP ) :: aij, mij, rcij, nij, dij, vcij, vptmp, dudr, ftmp |
| 303 |
real( kind = DP ) :: drhodr, dvpdr, drdx1, d2vpdrdr, d2rhodrdr, d2 |
| 304 |
real( kind = DP ) :: kt1, kt2, kt3, ktmp |
| 305 |
|
| 306 |
integer i, j, dim, atype1, atype2, idim, jdim, dim2, idim2, jdim2 |
| 307 |
integer jbeg, jend, jnab |
| 308 |
real( kind = DP ) :: rxij, ryij, rzij, rxi, ryi, rzi, rijsq, r |
| 309 |
|
| 310 |
|
| 311 |
integer :: nlist |
| 312 |
logical, intent(in) :: nmflag |
| 313 |
logical :: do_pot |
| 314 |
|
| 315 |
|
| 316 |
#ifndef MPI |
| 317 |
integer :: nrow |
| 318 |
integer :: ncol |
| 319 |
|
| 320 |
|
| 321 |
nrow = natoms - 1 |
| 322 |
ncol = natoms |
| 323 |
#endif |
| 324 |
|
| 325 |
do_pot = .false. |
| 326 |
if (present(pot)) do_pot = .true. |
| 327 |
|
| 328 |
|
| 329 |
#ifdef MPI |
| 330 |
f_row = 0.0E0_DP |
| 331 |
f_col = 0.0E0_DP |
| 332 |
|
| 333 |
pot_phi_row = 0.0E0_DP |
| 334 |
pot_phi = 0.0E0_DP |
| 335 |
pot_Frho = 0.0E0_DP |
| 336 |
pot_local = 0.0E0_DP |
| 337 |
pot_row = 0.0E0_DP |
| 338 |
|
| 339 |
e_row = 0.0E0_DP |
| 340 |
e_col = 0.0E0_DP |
| 341 |
e_tmp = 0.0E0_DP |
| 342 |
#else |
| 343 |
if (do_pot) pot = 0.0E0_DP |
| 344 |
f = 0.0E0_DP |
| 345 |
frho = 0.0E0_DP |
| 346 |
dfrhodrho = 0.0E0_DP |
| 347 |
d2frhodrhodrho = 0.0E0_DP |
| 348 |
efr = 0.0E0_DP |
| 349 |
#endif |
| 350 |
|
| 351 |
do i = 1, nlocal |
| 352 |
atype1 = ident(i) |
| 353 |
frho(i) = -c(atype1)*BigD(atype1,atype1)*dsqrt(rho(i)) |
| 354 |
dfrhodrho(i) = 0.5E0_DP*frho(i)/rho(i) |
| 355 |
d2frhodrhodrho(i) = -0.5E0_DP*dfrhodrho(i)/rho(i) |
| 356 |
#ifndef MPI |
| 357 |
if (do_pot) pot = pot + frho(i) |
| 358 |
#endif |
| 359 |
enddo |
| 360 |
|
| 361 |
#ifdef MPI |
| 362 |
!! communicate f(rho) and derivatives |
| 363 |
|
| 364 |
call gather(frho,frho_row,plan_row) |
| 365 |
call gather(dfrhodrho,dfrhodrho_row,plan_row) |
| 366 |
call gather(frho,frho_col,plan_col) |
| 367 |
call gather(dfrhodrho,dfrhodrho_col,plan_col) |
| 368 |
|
| 369 |
if (nmflag) then |
| 370 |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
| 371 |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
| 372 |
endif |
| 373 |
#endif |
| 374 |
|
| 375 |
|
| 376 |
|
| 377 |
do i = 1, nrow |
| 378 |
JBEG = POINT(i) |
| 379 |
JEND = POINT(i+1) - 1 |
| 380 |
! check thiat molecule i has neighbors |
| 381 |
if (jbeg <= jend) then |
| 382 |
#ifdef MPI |
| 383 |
atype1 = ident_row(i) |
| 384 |
rxi = q_row(1,i) |
| 385 |
ryi = q_row(2,i) |
| 386 |
rzi = q_row(3,i) |
| 387 |
#else |
| 388 |
atype1 = ident(i) |
| 389 |
rxi = q(1,i) |
| 390 |
ryi = q(2,i) |
| 391 |
rzi = q(3,i) |
| 392 |
#endif |
| 393 |
do jnab = jbeg, jend |
| 394 |
j = list(jnab) |
| 395 |
#ifdef MPI |
| 396 |
rxij = wrap(rxi - q_col(1,j), 1) |
| 397 |
ryij = wrap(ryi - q_col(2,j), 2) |
| 398 |
rzij = wrap(rzi - q_col(3,j), 3) |
| 399 |
#else |
| 400 |
rxij = wrap(rxi - q(1,j), 1) |
| 401 |
ryij = wrap(ryi - q(2,j), 2) |
| 402 |
rzij = wrap(rzi - q(3,j), 3) |
| 403 |
#endif |
| 404 |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 405 |
|
| 406 |
if (rijsq .lt. rcutsq) then |
| 407 |
#ifdef MPI |
| 408 |
atype2 = ident_col(j) |
| 409 |
#else |
| 410 |
atype2 = ident(j) |
| 411 |
#endif |
| 412 |
r = dsqrt(rijsq) |
| 413 |
rcij = rcutg(atype1, atype2) |
| 414 |
|
| 415 |
if (r <= rcij) then |
| 416 |
|
| 417 |
! distance is within interaction region: |
| 418 |
efr(1,j) = -rxij |
| 419 |
efr(2,j) = -ryij |
| 420 |
efr(3,j) = -rzij |
| 421 |
|
| 422 |
dij = BigD(atype1,atype2) |
| 423 |
aij = alpha(atype1,atype2) |
| 424 |
nij = n(atype1,atype2) |
| 425 |
mij = m(atype1, atype2) |
| 426 |
vcij = vpair_rcut(atype1,atype2) |
| 427 |
|
| 428 |
vptmp = dij*((aij/r)**nij) |
| 429 |
#ifdef MPI |
| 430 |
e_row(i) = e_row(i) + (vptmp + vcij)*0.5 |
| 431 |
e_col(i) = e_col(i) + (vptmp + vcij)*0.5 |
| 432 |
#else |
| 433 |
if (do_pot) pot = pot + vptmp + vcij |
| 434 |
#endif |
| 435 |
|
| 436 |
dvpdr = -nij*vptmp/r |
| 437 |
d2vpdrdr = -dvpdr*(nij+1.0E0_DP)/r |
| 438 |
|
| 439 |
drhodr = -mij*((aij/r)**mij)/r |
| 440 |
d2rhodrdr = -drhodr*(mij+1.0E0_DP)/r |
| 441 |
|
| 442 |
#ifdef MPI |
| 443 |
dudr = drhodr*(dfrhodrho_row(i)+dfrhodrho_col(j)) & |
| 444 |
+ dvpdr |
| 445 |
|
| 446 |
d2 = d2vpdrdr + d2rhodrdr*(dfrhodrho_row(i)+dfrhodrho_col(j)) & |
| 447 |
+ drhodr*drhodr* & |
| 448 |
(d2frhodrhodrho_row(i)+d2frhodrhodrho_col(j)) |
| 449 |
#else |
| 450 |
dudr = drhodr*(dfrhodrho(i)+dfrhodrho(j)) & |
| 451 |
+ dvpdr |
| 452 |
|
| 453 |
d2 = d2vpdrdr + d2rhodrdr*(dfrhodrho(i)+dfrhodrho(j)) & |
| 454 |
+ drhodr*drhodr* & |
| 455 |
(d2frhodrhodrho(i)+d2frhodrhodrho(j)) |
| 456 |
#endif |
| 457 |
|
| 458 |
do dim = 1, 3 |
| 459 |
|
| 460 |
drdx1 = efr(dim,j) / r |
| 461 |
ftmp = dudr * drdx1 |
| 462 |
#ifdef MPI |
| 463 |
f_col(dim,j) = f_col(dim,j) - ftmp |
| 464 |
f_row(dim,i) = f_row(dim,i) + ftmp |
| 465 |
#else |
| 466 |
f(dim,j) = f(dim,j) - ftmp |
| 467 |
f(dim,i) = f(dim,i) + ftmp |
| 468 |
#endif |
| 469 |
|
| 470 |
|
| 471 |
if (nmflag) then |
| 472 |
idim = 3 * (i-1) + dim |
| 473 |
jdim = 3 * (j-1) + dim |
| 474 |
|
| 475 |
do dim2 = 1, 3 |
| 476 |
|
| 477 |
kt1 = d2 * efr(dim,j) * efr(dim2,j)/r/r |
| 478 |
kt2 = - dudr * efr(dim,j) * efr(dim2,j)/r/r/r |
| 479 |
|
| 480 |
if (dim.eq.dim2) then |
| 481 |
kt3 = dudr / r |
| 482 |
else |
| 483 |
kt3 = 0.0E0_DP |
| 484 |
endif |
| 485 |
|
| 486 |
! The factor of 2 below is to compensate for |
| 487 |
! overcounting. |
| 488 |
! Mass weighting is done separately... |
| 489 |
|
| 490 |
ktmp = (kt1+kt2+kt3)/2.0E0_DP |
| 491 |
idim2 = 3 * (i-1) + dim2 |
| 492 |
jdim2 = 3 * (j-1) + dim2 |
| 493 |
|
| 494 |
d(idim, idim2) = d(idim,idim2) + ktmp |
| 495 |
d(idim2, idim) = d(idim2,idim) + ktmp |
| 496 |
|
| 497 |
d(idim, jdim2) = d(idim,jdim2) - ktmp |
| 498 |
d(idim2, jdim) = d(idim2,jdim) - ktmp |
| 499 |
|
| 500 |
d(jdim, idim2) = d(jdim,idim2) - ktmp |
| 501 |
d(jdim2, idim) = d(jdim2,idim) - ktmp |
| 502 |
|
| 503 |
d(jdim, jdim2) = d(jdim,jdim2) + ktmp |
| 504 |
d(jdim2, jdim) = d(jdim2,jdim) + ktmp |
| 505 |
|
| 506 |
enddo |
| 507 |
endif |
| 508 |
enddo |
| 509 |
|
| 510 |
endif |
| 511 |
endif |
| 512 |
enddo |
| 513 |
endif |
| 514 |
enddo |
| 515 |
|
| 516 |
#ifdef MPI |
| 517 |
!!distribute forces |
| 518 |
call scatter(f_row,f,plan_row3) |
| 519 |
if (newtons_thrd) then |
| 520 |
call scatter(f_col,f_tmp,plan_col3) |
| 521 |
do i = 1,nlocal |
| 522 |
do dim = 1,3 |
| 523 |
f(dim,i) = f(dim,i) + f_tmp(dim,i) |
| 524 |
end do |
| 525 |
end do |
| 526 |
endif |
| 527 |
|
| 528 |
|
| 529 |
if (do_pot) then |
| 530 |
! scatter/gather pot_row into the members of my column |
| 531 |
call scatter(e_row,e_tmp,plan_row) |
| 532 |
|
| 533 |
! scatter/gather pot_local into all other procs |
| 534 |
! add resultant to get total pot |
| 535 |
do i = 1, nlocal |
| 536 |
pot_local = pot_local + frho(i) + e_tmp(i) |
| 537 |
enddo |
| 538 |
if (newtons_thrd) then |
| 539 |
e_tmp = 0.0E0_DP |
| 540 |
call scatter(e_col,e_tmp,plan_col) |
| 541 |
do i = 1, nlocal |
| 542 |
pot_local = pot_local + e_tmp(i) |
| 543 |
enddo |
| 544 |
endif |
| 545 |
endif |
| 546 |
#endif |
| 547 |
|
| 548 |
|
| 549 |
|
| 550 |
if (nmflag) then |
| 551 |
call mass_weight() |
| 552 |
endif |
| 553 |
|
| 554 |
return |
| 555 |
end subroutine calc_goddard_forces |
| 556 |
|
| 557 |
subroutine initialize_goddard() |
| 558 |
use model_module, ONLY: get_max_atype |
| 559 |
include 'headers/atom.h' |
| 560 |
|
| 561 |
|
| 562 |
integer n_gatypes |
| 563 |
parameter (n_gatypes = 8) |
| 564 |
integer gatype(n_gatypes), atype1, atype2, i, j |
| 565 |
integer :: n_size_atypes |
| 566 |
|
| 567 |
n_size_atypes = get_max_atype() |
| 568 |
|
| 569 |
call allocate_goddard_module(n_size_atypes) |
| 570 |
|
| 571 |
|
| 572 |
gatype(1) = Ni_atom |
| 573 |
gatype(2) = Cu_atom |
| 574 |
gatype(3) = Rh_atom |
| 575 |
gatype(4) = Pd_atom |
| 576 |
gatype(5) = Ag_atom |
| 577 |
gatype(6) = Ir_atom |
| 578 |
gatype(7) = Pt_atom |
| 579 |
gatype(8) = Au_atom |
| 580 |
|
| 581 |
! first set up the primaries: |
| 582 |
|
| 583 |
c(Ni_atom) = 84.745E0_DP |
| 584 |
c(Cu_atom) = 84.843E0_DP |
| 585 |
c(Rh_atom) = 305.499E0_DP |
| 586 |
c(Pd_atom) = 148.205E0_DP |
| 587 |
c(Ag_atom) = 96.524E0_DP |
| 588 |
c(Ir_atom) = 224.815E0_DP |
| 589 |
c(Pt_atom) = 71.336E0_DP |
| 590 |
c(Au_atom) = 53.581E0_DP |
| 591 |
|
| 592 |
m(Ni_atom,Ni_atom) = 5.0E0_DP |
| 593 |
m(Cu_atom,Cu_atom) = 5.0E0_DP |
| 594 |
m(Rh_atom,Rh_atom) = 5.0E0_DP |
| 595 |
m(Pd_atom,Pd_atom) = 6.0E0_DP |
| 596 |
m(Ag_atom,Ag_atom) = 6.0E0_DP |
| 597 |
m(Ir_atom,Ir_atom) = 6.0E0_DP |
| 598 |
m(Pt_atom,Pt_atom) = 7.0E0_DP |
| 599 |
m(Au_atom,Au_atom) = 8.0E0_DP |
| 600 |
|
| 601 |
n(Ni_atom,Ni_atom) = 10.0E0_DP |
| 602 |
n(Cu_atom,Cu_atom) = 10.0E0_DP |
| 603 |
n(Rh_atom,Rh_atom) = 13.0E0_DP |
| 604 |
n(Pd_atom,Pd_atom) = 12.0E0_DP |
| 605 |
n(Ag_atom,Ag_atom) = 11.0E0_DP |
| 606 |
n(Ir_atom,Ir_atom) = 13.0E0_DP |
| 607 |
n(Pt_atom,Pt_atom) = 11.0E0_DP |
| 608 |
n(Au_atom,Au_atom) = 11.0E0_DP |
| 609 |
|
| 610 |
alpha(Ni_atom,Ni_atom) = 3.5157E0_DP |
| 611 |
alpha(Cu_atom,Cu_atom) = 3.6030E0_DP |
| 612 |
alpha(Rh_atom,Rh_atom) = 3.7984E0_DP |
| 613 |
alpha(Pd_atom,Pd_atom) = 3.8813E0_DP |
| 614 |
alpha(Ag_atom,Ag_atom) = 4.0691E0_DP |
| 615 |
alpha(Ir_atom,Ir_atom) = 3.8344E0_DP |
| 616 |
alpha(Pt_atom,Pt_atom) = 3.9163E0_DP |
| 617 |
alpha(Au_atom,Au_atom) = 4.0651E0_DP |
| 618 |
|
| 619 |
BigD(Ni_atom,Ni_atom) = 7.3767E0_DP*0.02306054E0_DP |
| 620 |
BigD(Cu_atom,Cu_atom) = 5.7921E0_DP*0.02306054E0_DP |
| 621 |
BigD(Rh_atom,Rh_atom) = 2.4612E0_DP*0.02306054E0_DP |
| 622 |
BigD(Pd_atom,Pd_atom) = 3.2864E0_DP*0.02306054E0_DP |
| 623 |
BigD(Ag_atom,Ag_atom) = 3.9450E0_DP*0.02306054E0_DP |
| 624 |
BigD(Ir_atom,Ir_atom) = 3.7674E0_DP*0.02306054E0_DP |
| 625 |
BigD(Pt_atom,Pt_atom) = 9.7894E0_DP*0.02306054E0_DP |
| 626 |
BigD(Au_atom,Au_atom) = 7.8052E0_DP*0.02306054E0_DP |
| 627 |
|
| 628 |
! then the secondaries |
| 629 |
|
| 630 |
do i = 1, n_gatypes-1 |
| 631 |
atype1 = gatype(i) |
| 632 |
do j = i+1, n_gatypes |
| 633 |
atype2 = gatype(j) |
| 634 |
|
| 635 |
BigD(atype1, atype2) = dsqrt(BigD(atype1,atype1)* & |
| 636 |
BigD(atype2,atype2)) |
| 637 |
|
| 638 |
BigD(atype2, atype1) = BigD(atype1, atype2) |
| 639 |
|
| 640 |
m(atype1,atype2) = 0.5E0_DP*(m(atype1,atype1)+m(atype2,atype2)) |
| 641 |
m(atype2,atype1) = m(atype1,atype2) |
| 642 |
|
| 643 |
n(atype1,atype2) = 0.5E0_DP*(n(atype1,atype1)+n(atype2,atype2)) |
| 644 |
n(atype2,atype1) = n(atype1,atype2) |
| 645 |
|
| 646 |
alpha(atype1,atype2) = 0.5E0_DP*(alpha(atype1,atype1) + & |
| 647 |
alpha(atype2,atype2)) |
| 648 |
alpha(atype2,atype1) = alpha(atype1,atype2) |
| 649 |
|
| 650 |
enddo |
| 651 |
enddo |
| 652 |
|
| 653 |
do i = 1, n_gatypes |
| 654 |
atype1 = gatype(i) |
| 655 |
do j = 1, n_gatypes |
| 656 |
atype2 = gatype(j) |
| 657 |
|
| 658 |
rcutg(atype1,atype2) = 2.0E0_DP*alpha(atype1,atype2) |
| 659 |
|
| 660 |
vpair_rcut(atype1,atype2) = BigD(atype1,atype2)* & |
| 661 |
(alpha(atype1,atype2)/rcutg(atype1,atype2))**n(atype1,atype2) |
| 662 |
rho_rcut(atype1, atype2) = & |
| 663 |
(alpha(atype1,atype2)/rcutg(atype1,atype2))**m(atype1,atype2) |
| 664 |
enddo |
| 665 |
enddo |
| 666 |
|
| 667 |
return |
| 668 |
end subroutine initialize_goddard |
| 669 |
|
| 670 |
|
| 671 |
|
| 672 |
|
| 673 |
|
| 674 |
|
| 675 |
subroutine mass_weight() |
| 676 |
integer ia, ja, dim, dim2, idim, idim2 |
| 677 |
real( kind = DP ) :: mt, m1, m2, wt |
| 678 |
|
| 679 |
|
| 680 |
do ia = 1, natoms |
| 681 |
m1 = mass(ia) |
| 682 |
do ja = 1, natoms |
| 683 |
m2 = mass(ja) |
| 684 |
wt = 1.0E0_DP/dsqrt(m1*m2) |
| 685 |
do dim = 1, 3 |
| 686 |
idim = 3 * (ia-1) + dim |
| 687 |
do dim2 = 1, 3 |
| 688 |
idim2 = 3 * (ja-1) + dim2 |
| 689 |
d(idim,idim2) = d(idim,idim2)*wt |
| 690 |
enddo |
| 691 |
enddo |
| 692 |
enddo |
| 693 |
enddo |
| 694 |
|
| 695 |
end subroutine mass_weight |
| 696 |
|
| 697 |
end module goddard_module |
