| 1 |
chuckv |
292 |
!! Calculates Long Range forces. |
| 2 |
|
|
!! @author Charles F. Vardeman II |
| 3 |
|
|
!! @author Matthew Meineke |
| 4 |
gezelter |
302 |
!! @version $Id: do_Forces.F90,v 1.6 2003-03-10 14:53:36 gezelter Exp $, $Date: 2003-03-10 14:53:36 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
| 5 |
chuckv |
292 |
|
| 6 |
|
|
|
| 7 |
|
|
|
| 8 |
|
|
module do_Forces |
| 9 |
|
|
use simulation |
| 10 |
|
|
use definitions |
| 11 |
chuckv |
298 |
use forceGlobals |
| 12 |
|
|
use atype_typedefs |
| 13 |
chuckv |
292 |
use neighborLists |
| 14 |
chuckv |
298 |
|
| 15 |
chuckv |
292 |
|
| 16 |
|
|
use lj_FF |
| 17 |
|
|
use sticky_FF |
| 18 |
|
|
use dp_FF |
| 19 |
|
|
use gb_FF |
| 20 |
|
|
|
| 21 |
|
|
#ifdef IS_MPI |
| 22 |
|
|
use mpiSimulation |
| 23 |
|
|
#endif |
| 24 |
|
|
implicit none |
| 25 |
|
|
PRIVATE |
| 26 |
|
|
|
| 27 |
chuckv |
298 |
public :: do_force_loop |
| 28 |
chuckv |
292 |
|
| 29 |
|
|
contains |
| 30 |
|
|
|
| 31 |
|
|
!! FORCE routine Calculates Lennard Jones forces. |
| 32 |
|
|
!-------------------------------------------------------------> |
| 33 |
gezelter |
297 |
subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
| 34 |
chuckv |
292 |
!! Position array provided by C, dimensioned by getNlocal |
| 35 |
|
|
real ( kind = dp ), dimension(3,getNlocal()) :: q |
| 36 |
|
|
!! Rotation Matrix for each long range particle in simulation. |
| 37 |
|
|
real( kind = dp), dimension(9,getNlocal()) :: A |
| 38 |
|
|
|
| 39 |
|
|
!! Magnitude dipole moment |
| 40 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: mu |
| 41 |
|
|
!! Unit vectors for dipoles (lab frame) |
| 42 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 43 |
|
|
!! Force array provided by C, dimensioned by getNlocal |
| 44 |
|
|
real ( kind = dp ), dimension(3,getNlocal()) :: f |
| 45 |
|
|
!! Torsion array provided by C, dimensioned by getNlocal |
| 46 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 47 |
|
|
|
| 48 |
|
|
!! Stress Tensor |
| 49 |
|
|
real( kind = dp), dimension(9) :: tau |
| 50 |
chuckv |
295 |
|
| 51 |
chuckv |
292 |
real ( kind = dp ) :: potE |
| 52 |
|
|
logical ( kind = 2) :: do_pot |
| 53 |
|
|
integer :: FFerror |
| 54 |
|
|
|
| 55 |
|
|
|
| 56 |
|
|
type(atype), pointer :: Atype_i |
| 57 |
|
|
type(atype), pointer :: Atype_j |
| 58 |
|
|
|
| 59 |
|
|
|
| 60 |
|
|
|
| 61 |
|
|
|
| 62 |
|
|
|
| 63 |
|
|
|
| 64 |
|
|
#ifdef IS_MPI |
| 65 |
|
|
real( kind = DP ) :: pot_local |
| 66 |
|
|
|
| 67 |
|
|
!! Local arrays needed for MPI |
| 68 |
|
|
|
| 69 |
|
|
#endif |
| 70 |
|
|
|
| 71 |
|
|
|
| 72 |
|
|
|
| 73 |
|
|
real( kind = DP ) :: pe |
| 74 |
|
|
logical :: update_nlist |
| 75 |
|
|
|
| 76 |
|
|
|
| 77 |
|
|
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 78 |
|
|
integer :: nlist |
| 79 |
|
|
integer :: j_start |
| 80 |
chuckv |
295 |
|
| 81 |
|
|
real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
| 82 |
|
|
|
| 83 |
|
|
real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
| 84 |
chuckv |
292 |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
| 85 |
|
|
|
| 86 |
|
|
real( kind = DP ) :: dielectric = 0.0_dp |
| 87 |
|
|
|
| 88 |
|
|
! a rig that need to be fixed. |
| 89 |
|
|
#ifdef IS_MPI |
| 90 |
|
|
real( kind = dp ) :: pe_local |
| 91 |
|
|
integer :: nlocal |
| 92 |
|
|
#endif |
| 93 |
|
|
integer :: nrow |
| 94 |
|
|
integer :: ncol |
| 95 |
|
|
integer :: natoms |
| 96 |
|
|
integer :: neighborListSize |
| 97 |
|
|
integer :: listerror |
| 98 |
|
|
!! should we calculate the stress tensor |
| 99 |
|
|
logical :: do_stress = .false. |
| 100 |
|
|
|
| 101 |
|
|
|
| 102 |
|
|
FFerror = 0 |
| 103 |
|
|
|
| 104 |
|
|
! Make sure we are properly initialized. |
| 105 |
|
|
if (.not. isFFInit) then |
| 106 |
|
|
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
| 107 |
|
|
FFerror = -1 |
| 108 |
|
|
return |
| 109 |
|
|
endif |
| 110 |
|
|
#ifdef IS_MPI |
| 111 |
|
|
if (.not. isMPISimSet()) then |
| 112 |
|
|
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 113 |
|
|
FFerror = -1 |
| 114 |
|
|
return |
| 115 |
|
|
endif |
| 116 |
|
|
#endif |
| 117 |
|
|
|
| 118 |
|
|
!! initialize local variables |
| 119 |
|
|
natoms = getNlocal() |
| 120 |
|
|
call getRcut(rcut,rcut2=rcutsq) |
| 121 |
|
|
call getRlist(rlist,rlistsq) |
| 122 |
chuckv |
295 |
|
| 123 |
chuckv |
292 |
!! Find ensemble |
| 124 |
|
|
if (isEnsemble("NPT")) do_stress = .true. |
| 125 |
chuckv |
295 |
!! set to wrap |
| 126 |
|
|
if (isPBC()) wrap = .true. |
| 127 |
chuckv |
292 |
|
| 128 |
chuckv |
295 |
|
| 129 |
chuckv |
292 |
|
| 130 |
|
|
|
| 131 |
|
|
!! See if we need to update neighbor lists |
| 132 |
|
|
call check(q,update_nlist) |
| 133 |
|
|
|
| 134 |
|
|
!--------------WARNING........................... |
| 135 |
|
|
! Zero variables, NOTE:::: Forces are zeroed in C |
| 136 |
|
|
! Zeroing them here could delete previously computed |
| 137 |
|
|
! Forces. |
| 138 |
|
|
!------------------------------------------------ |
| 139 |
chuckv |
295 |
call zero_module_variables() |
| 140 |
chuckv |
292 |
|
| 141 |
|
|
|
| 142 |
|
|
! communicate MPI positions |
| 143 |
|
|
#ifdef IS_MPI |
| 144 |
|
|
call gather(q,qRow,plan_row3d) |
| 145 |
|
|
call gather(q,qCol,plan_col3d) |
| 146 |
|
|
|
| 147 |
|
|
call gather(mu,muRow,plan_row3d) |
| 148 |
|
|
call gather(mu,muCol,plan_col3d) |
| 149 |
|
|
|
| 150 |
|
|
call gather(u_l,u_lRow,plan_row3d) |
| 151 |
|
|
call gather(u_l,u_lCol,plan_col3d) |
| 152 |
|
|
|
| 153 |
|
|
call gather(A,ARow,plan_row_rotation) |
| 154 |
|
|
call gather(A,ACol,plan_col_rotation) |
| 155 |
|
|
#endif |
| 156 |
|
|
|
| 157 |
|
|
|
| 158 |
gezelter |
297 |
#ifdef IS_MPI |
| 159 |
chuckv |
292 |
|
| 160 |
gezelter |
297 |
if (update_nlist) then |
| 161 |
|
|
|
| 162 |
|
|
! save current configuration, contruct neighbor list, |
| 163 |
|
|
! and calculate forces |
| 164 |
|
|
call save_neighborList(q) |
| 165 |
|
|
|
| 166 |
|
|
neighborListSize = getNeighborListSize() |
| 167 |
|
|
nlist = 0 |
| 168 |
|
|
|
| 169 |
|
|
nrow = getNrow(plan_row) |
| 170 |
|
|
ncol = getNcol(plan_col) |
| 171 |
|
|
nlocal = getNlocal() |
| 172 |
|
|
|
| 173 |
|
|
do i = 1, nrow |
| 174 |
|
|
point(i) = nlist + 1 |
| 175 |
|
|
Atype_i => identPtrListRow(i)%this |
| 176 |
|
|
|
| 177 |
|
|
inner: do j = 1, ncol |
| 178 |
|
|
Atype_j => identPtrListColumn(j)%this |
| 179 |
|
|
|
| 180 |
|
|
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 181 |
|
|
rxij,ryij,rzij,rijsq,r) |
| 182 |
|
|
|
| 183 |
|
|
! skip the loop if the atoms are identical |
| 184 |
|
|
if (mpi_cycle_jLoop(i,j)) cycle inner: |
| 185 |
|
|
|
| 186 |
|
|
if (rijsq < rlistsq) then |
| 187 |
|
|
|
| 188 |
|
|
nlist = nlist + 1 |
| 189 |
|
|
|
| 190 |
|
|
if (nlist > neighborListSize) then |
| 191 |
|
|
call expandList(listerror) |
| 192 |
|
|
if (listerror /= 0) then |
| 193 |
|
|
FFerror = -1 |
| 194 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 195 |
|
|
return |
| 196 |
|
|
end if |
| 197 |
|
|
endif |
| 198 |
|
|
|
| 199 |
|
|
list(nlist) = j |
| 200 |
|
|
|
| 201 |
|
|
|
| 202 |
|
|
if (rijsq < rcutsq) then |
| 203 |
|
|
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 204 |
|
|
endif |
| 205 |
|
|
endif |
| 206 |
|
|
enddo inner |
| 207 |
|
|
enddo |
| 208 |
chuckv |
292 |
|
| 209 |
gezelter |
297 |
point(nrow + 1) = nlist + 1 |
| 210 |
|
|
|
| 211 |
|
|
else !! (update) |
| 212 |
chuckv |
292 |
|
| 213 |
gezelter |
297 |
! use the list to find the neighbors |
| 214 |
|
|
do i = 1, nrow |
| 215 |
|
|
JBEG = POINT(i) |
| 216 |
|
|
JEND = POINT(i+1) - 1 |
| 217 |
|
|
! check thiat molecule i has neighbors |
| 218 |
|
|
if (jbeg .le. jend) then |
| 219 |
chuckv |
292 |
|
| 220 |
gezelter |
297 |
Atype_i => identPtrListRow(i)%this |
| 221 |
|
|
do jnab = jbeg, jend |
| 222 |
|
|
j = list(jnab) |
| 223 |
|
|
Atype_j = identPtrListColumn(j)%this |
| 224 |
|
|
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 225 |
|
|
rxij,ryij,rzij,rijsq,r) |
| 226 |
|
|
|
| 227 |
|
|
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 228 |
|
|
enddo |
| 229 |
|
|
endif |
| 230 |
|
|
enddo |
| 231 |
|
|
endif |
| 232 |
|
|
|
| 233 |
|
|
#else |
| 234 |
|
|
|
| 235 |
|
|
if (update_nlist) then |
| 236 |
chuckv |
292 |
|
| 237 |
gezelter |
297 |
! save current configuration, contruct neighbor list, |
| 238 |
|
|
! and calculate forces |
| 239 |
|
|
call save_neighborList(q) |
| 240 |
|
|
|
| 241 |
|
|
neighborListSize = getNeighborListSize() |
| 242 |
|
|
nlist = 0 |
| 243 |
|
|
|
| 244 |
|
|
|
| 245 |
|
|
do i = 1, natoms-1 |
| 246 |
|
|
point(i) = nlist + 1 |
| 247 |
|
|
Atype_i => identPtrList(i)%this |
| 248 |
|
|
|
| 249 |
|
|
inner: do j = i+1, natoms |
| 250 |
|
|
Atype_j => identPtrList(j)%this |
| 251 |
|
|
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 252 |
|
|
rxij,ryij,rzij,rijsq,r) |
| 253 |
chuckv |
295 |
|
| 254 |
gezelter |
297 |
if (rijsq < rlistsq) then |
| 255 |
chuckv |
292 |
|
| 256 |
gezelter |
297 |
nlist = nlist + 1 |
| 257 |
|
|
|
| 258 |
|
|
if (nlist > neighborListSize) then |
| 259 |
|
|
call expandList(listerror) |
| 260 |
|
|
if (listerror /= 0) then |
| 261 |
|
|
FFerror = -1 |
| 262 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 263 |
|
|
return |
| 264 |
|
|
end if |
| 265 |
|
|
endif |
| 266 |
|
|
|
| 267 |
|
|
list(nlist) = j |
| 268 |
chuckv |
295 |
|
| 269 |
chuckv |
292 |
|
| 270 |
gezelter |
297 |
if (rijsq < rcutsq) then |
| 271 |
|
|
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 272 |
|
|
endif |
| 273 |
|
|
endif |
| 274 |
chuckv |
292 |
enddo inner |
| 275 |
gezelter |
297 |
enddo |
| 276 |
|
|
|
| 277 |
|
|
point(natoms) = nlist + 1 |
| 278 |
|
|
|
| 279 |
|
|
else !! (update) |
| 280 |
|
|
|
| 281 |
|
|
! use the list to find the neighbors |
| 282 |
|
|
do i = 1, nrow |
| 283 |
|
|
JBEG = POINT(i) |
| 284 |
|
|
JEND = POINT(i+1) - 1 |
| 285 |
|
|
! check thiat molecule i has neighbors |
| 286 |
|
|
if (jbeg .le. jend) then |
| 287 |
|
|
|
| 288 |
|
|
Atype_i => identPtrList(i)%this |
| 289 |
|
|
do jnab = jbeg, jend |
| 290 |
|
|
j = list(jnab) |
| 291 |
|
|
Atype_j = identPtrList(j)%this |
| 292 |
|
|
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 293 |
|
|
rxij,ryij,rzij,rijsq,r) |
| 294 |
|
|
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 295 |
|
|
enddo |
| 296 |
|
|
endif |
| 297 |
|
|
enddo |
| 298 |
|
|
endif |
| 299 |
chuckv |
292 |
|
| 300 |
gezelter |
297 |
#endif |
| 301 |
|
|
|
| 302 |
|
|
|
| 303 |
chuckv |
292 |
#ifdef IS_MPI |
| 304 |
gezelter |
297 |
!! distribute all reaction field stuff (or anything for post-pair): |
| 305 |
|
|
call scatter(rflRow,rflTemp1,plan_row3d) |
| 306 |
|
|
call scatter(rflCol,rflTemp2,plan_col3d) |
| 307 |
|
|
do i = 1,nlocal |
| 308 |
|
|
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
| 309 |
|
|
end do |
| 310 |
chuckv |
292 |
#endif |
| 311 |
|
|
|
| 312 |
gezelter |
297 |
! This is the post-pair loop: |
| 313 |
|
|
#ifdef IS_MPI |
| 314 |
chuckv |
292 |
|
| 315 |
gezelter |
297 |
if (system_has_postpair_atoms) then |
| 316 |
|
|
do i = 1, nlocal |
| 317 |
|
|
Atype_i => identPtrListRow(i)%this |
| 318 |
|
|
call do_postpair(i, Atype_i) |
| 319 |
|
|
enddo |
| 320 |
|
|
endif |
| 321 |
chuckv |
295 |
|
| 322 |
chuckv |
292 |
#else |
| 323 |
gezelter |
297 |
|
| 324 |
|
|
if (system_has_postpair_atoms) then |
| 325 |
|
|
do i = 1, natoms |
| 326 |
|
|
Atype_i => identPtr(i)%this |
| 327 |
|
|
call do_postpair(i, Atype_i) |
| 328 |
|
|
enddo |
| 329 |
|
|
endif |
| 330 |
|
|
|
| 331 |
chuckv |
292 |
#endif |
| 332 |
|
|
|
| 333 |
chuckv |
295 |
|
| 334 |
gezelter |
297 |
|
| 335 |
|
|
|
| 336 |
chuckv |
292 |
#ifdef IS_MPI |
| 337 |
chuckv |
295 |
!!distribute forces |
| 338 |
|
|
|
| 339 |
gezelter |
297 |
call scatter(fRow,fTemp1,plan_row3d) |
| 340 |
|
|
call scatter(fCol,fTemp2,plan_col3d) |
| 341 |
chuckv |
295 |
|
| 342 |
gezelter |
297 |
|
| 343 |
chuckv |
295 |
do i = 1,nlocal |
| 344 |
gezelter |
297 |
fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i) |
| 345 |
chuckv |
295 |
end do |
| 346 |
|
|
|
| 347 |
|
|
if (do_torque) then |
| 348 |
gezelter |
297 |
call scatter(tRow,tTemp1,plan_row3d) |
| 349 |
|
|
call scatter(tCol,tTemp2,plan_col3d) |
| 350 |
chuckv |
295 |
|
| 351 |
|
|
do i = 1,nlocal |
| 352 |
gezelter |
297 |
tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i) |
| 353 |
chuckv |
295 |
end do |
| 354 |
|
|
endif |
| 355 |
|
|
|
| 356 |
|
|
if (do_pot) then |
| 357 |
|
|
! scatter/gather pot_row into the members of my column |
| 358 |
|
|
call scatter(eRow,eTemp,plan_row) |
| 359 |
|
|
|
| 360 |
|
|
! scatter/gather pot_local into all other procs |
| 361 |
|
|
! add resultant to get total pot |
| 362 |
|
|
do i = 1, nlocal |
| 363 |
|
|
pe_local = pe_local + eTemp(i) |
| 364 |
|
|
enddo |
| 365 |
|
|
|
| 366 |
|
|
eTemp = 0.0E0_DP |
| 367 |
|
|
call scatter(eCol,eTemp,plan_col) |
| 368 |
|
|
do i = 1, nlocal |
| 369 |
|
|
pe_local = pe_local + eTemp(i) |
| 370 |
|
|
enddo |
| 371 |
|
|
|
| 372 |
|
|
pe = pe_local |
| 373 |
|
|
endif |
| 374 |
|
|
#else |
| 375 |
|
|
! Copy local array into return array for c |
| 376 |
gezelter |
297 |
f = f+fTemp |
| 377 |
|
|
t = t+tTemp |
| 378 |
chuckv |
295 |
#endif |
| 379 |
|
|
|
| 380 |
|
|
potE = pe |
| 381 |
|
|
|
| 382 |
|
|
|
| 383 |
|
|
if (do_stress) then |
| 384 |
|
|
#ifdef IS_MPI |
| 385 |
|
|
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
| 386 |
|
|
mpi_comm_world,mpi_err) |
| 387 |
|
|
#else |
| 388 |
|
|
tau = tauTemp |
| 389 |
|
|
#endif |
| 390 |
|
|
endif |
| 391 |
|
|
|
| 392 |
|
|
end subroutine do_force_loop |
| 393 |
|
|
|
| 394 |
|
|
|
| 395 |
|
|
|
| 396 |
|
|
|
| 397 |
|
|
|
| 398 |
|
|
|
| 399 |
|
|
|
| 400 |
|
|
|
| 401 |
|
|
|
| 402 |
|
|
|
| 403 |
|
|
!! Calculate any pre-force loop components and update nlist if necessary. |
| 404 |
|
|
subroutine do_preForce(updateNlist) |
| 405 |
|
|
logical, intent(inout) :: updateNlist |
| 406 |
|
|
|
| 407 |
|
|
|
| 408 |
|
|
|
| 409 |
|
|
end subroutine do_preForce |
| 410 |
|
|
|
| 411 |
|
|
|
| 412 |
|
|
|
| 413 |
|
|
|
| 414 |
|
|
|
| 415 |
|
|
|
| 416 |
|
|
|
| 417 |
|
|
|
| 418 |
|
|
|
| 419 |
|
|
|
| 420 |
|
|
|
| 421 |
|
|
|
| 422 |
|
|
|
| 423 |
|
|
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 424 |
|
|
subroutine do_postForce() |
| 425 |
|
|
|
| 426 |
|
|
|
| 427 |
|
|
|
| 428 |
|
|
end subroutine do_postForce |
| 429 |
|
|
|
| 430 |
|
|
|
| 431 |
|
|
|
| 432 |
|
|
|
| 433 |
|
|
|
| 434 |
|
|
|
| 435 |
|
|
|
| 436 |
|
|
|
| 437 |
|
|
|
| 438 |
|
|
|
| 439 |
|
|
|
| 440 |
|
|
|
| 441 |
|
|
|
| 442 |
|
|
|
| 443 |
|
|
|
| 444 |
|
|
|
| 445 |
|
|
|
| 446 |
|
|
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
| 447 |
|
|
type (atype ), pointer, intent(inout) :: atype_i |
| 448 |
|
|
type (atype ), pointer, intent(inout) :: atype_j |
| 449 |
|
|
integer :: i |
| 450 |
|
|
integer :: j |
| 451 |
|
|
real ( kind = dp ), intent(inout) :: rx_ij |
| 452 |
|
|
real ( kind = dp ), intent(inout) :: ry_ij |
| 453 |
|
|
real ( kind = dp ), intent(inout) :: rz_ij |
| 454 |
|
|
|
| 455 |
|
|
|
| 456 |
|
|
real( kind = dp ) :: fx = 0.0_dp |
| 457 |
|
|
real( kind = dp ) :: fy = 0.0_dp |
| 458 |
|
|
real( kind = dp ) :: fz = 0.0_dp |
| 459 |
gezelter |
297 |
|
| 460 |
chuckv |
295 |
real( kind = dp ) :: drdx = 0.0_dp |
| 461 |
|
|
real( kind = dp ) :: drdy = 0.0_dp |
| 462 |
|
|
real( kind = dp ) :: drdz = 0.0_dp |
| 463 |
|
|
|
| 464 |
|
|
|
| 465 |
gezelter |
302 |
#ifdef IS_MPI |
| 466 |
|
|
|
| 467 |
gezelter |
297 |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 468 |
|
|
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
| 469 |
|
|
endif |
| 470 |
chuckv |
295 |
|
| 471 |
gezelter |
297 |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 472 |
chuckv |
295 |
|
| 473 |
gezelter |
297 |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 474 |
|
|
ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
| 475 |
gezelter |
302 |
|
| 476 |
|
|
if (do_reaction_field) then |
| 477 |
|
|
call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
| 478 |
|
|
ulRow(:i), ulCol(:,j), rt, rrf) |
| 479 |
|
|
endif |
| 480 |
|
|
|
| 481 |
|
|
endif |
| 482 |
|
|
|
| 483 |
|
|
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 484 |
|
|
call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 485 |
|
|
endif |
| 486 |
|
|
|
| 487 |
gezelter |
297 |
#else |
| 488 |
gezelter |
302 |
|
| 489 |
|
|
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 490 |
|
|
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
| 491 |
|
|
endif |
| 492 |
|
|
|
| 493 |
|
|
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 494 |
gezelter |
297 |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 495 |
|
|
ul(:,i), ul(:,j), rt, rrf, pot) |
| 496 |
chuckv |
295 |
|
| 497 |
gezelter |
297 |
if (do_reaction_field) then |
| 498 |
|
|
call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
| 499 |
|
|
ul(:,i), ul(:,j), rt, rrf) |
| 500 |
|
|
endif |
| 501 |
chuckv |
295 |
|
| 502 |
gezelter |
297 |
endif |
| 503 |
|
|
|
| 504 |
|
|
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 505 |
|
|
call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 506 |
|
|
endif |
| 507 |
|
|
|
| 508 |
gezelter |
302 |
#endif |
| 509 |
|
|
|
| 510 |
chuckv |
295 |
|
| 511 |
|
|
#ifdef IS_MPI |
| 512 |
chuckv |
292 |
eRow(i) = eRow(i) + pot*0.5 |
| 513 |
|
|
eCol(i) = eCol(i) + pot*0.5 |
| 514 |
|
|
#else |
| 515 |
chuckv |
295 |
pe = pe + pot |
| 516 |
chuckv |
292 |
#endif |
| 517 |
chuckv |
295 |
|
| 518 |
chuckv |
292 |
drdx = -rxij / r |
| 519 |
|
|
drdy = -ryij / r |
| 520 |
|
|
drdz = -rzij / r |
| 521 |
|
|
|
| 522 |
|
|
fx = dudr * drdx |
| 523 |
|
|
fy = dudr * drdy |
| 524 |
|
|
fz = dudr * drdz |
| 525 |
|
|
|
| 526 |
|
|
#ifdef IS_MPI |
| 527 |
|
|
fCol(1,j) = fCol(1,j) - fx |
| 528 |
|
|
fCol(2,j) = fCol(2,j) - fy |
| 529 |
|
|
fCol(3,j) = fCol(3,j) - fz |
| 530 |
|
|
|
| 531 |
|
|
fRow(1,j) = fRow(1,j) + fx |
| 532 |
|
|
fRow(2,j) = fRow(2,j) + fy |
| 533 |
|
|
fRow(3,j) = fRow(3,j) + fz |
| 534 |
|
|
#else |
| 535 |
chuckv |
295 |
fTemp(1,j) = fTemp(1,j) - fx |
| 536 |
|
|
fTemp(2,j) = fTemp(2,j) - fy |
| 537 |
|
|
fTemp(3,j) = fTemp(3,j) - fz |
| 538 |
|
|
fTemp(1,i) = fTemp(1,i) + fx |
| 539 |
|
|
fTemp(2,i) = fTemp(2,i) + fy |
| 540 |
|
|
fTemp(3,i) = fTemp(3,i) + fz |
| 541 |
chuckv |
292 |
#endif |
| 542 |
|
|
|
| 543 |
|
|
if (do_stress) then |
| 544 |
|
|
tauTemp(1) = tauTemp(1) + fx * rxij |
| 545 |
|
|
tauTemp(2) = tauTemp(2) + fx * ryij |
| 546 |
|
|
tauTemp(3) = tauTemp(3) + fx * rzij |
| 547 |
|
|
tauTemp(4) = tauTemp(4) + fy * rxij |
| 548 |
|
|
tauTemp(5) = tauTemp(5) + fy * ryij |
| 549 |
|
|
tauTemp(6) = tauTemp(6) + fy * rzij |
| 550 |
|
|
tauTemp(7) = tauTemp(7) + fz * rxij |
| 551 |
|
|
tauTemp(8) = tauTemp(8) + fz * ryij |
| 552 |
|
|
tauTemp(9) = tauTemp(9) + fz * rzij |
| 553 |
|
|
endif |
| 554 |
|
|
|
| 555 |
|
|
|
| 556 |
|
|
|
| 557 |
chuckv |
295 |
end subroutine do_pair |
| 558 |
chuckv |
292 |
|
| 559 |
|
|
|
| 560 |
|
|
|
| 561 |
chuckv |
295 |
|
| 562 |
|
|
|
| 563 |
|
|
|
| 564 |
|
|
|
| 565 |
|
|
|
| 566 |
|
|
|
| 567 |
|
|
|
| 568 |
|
|
|
| 569 |
|
|
|
| 570 |
|
|
|
| 571 |
|
|
|
| 572 |
|
|
|
| 573 |
|
|
|
| 574 |
|
|
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
| 575 |
|
|
!---------------- Arguments------------------------------- |
| 576 |
|
|
!! index i |
| 577 |
|
|
|
| 578 |
|
|
!! Position array |
| 579 |
|
|
real (kind = dp), dimension(3) :: q_i |
| 580 |
|
|
real (kind = dp), dimension(3) :: q_j |
| 581 |
|
|
!! x component of vector between i and j |
| 582 |
|
|
real ( kind = dp ), intent(out) :: rx_ij |
| 583 |
|
|
!! y component of vector between i and j |
| 584 |
|
|
real ( kind = dp ), intent(out) :: ry_ij |
| 585 |
|
|
!! z component of vector between i and j |
| 586 |
|
|
real ( kind = dp ), intent(out) :: rz_ij |
| 587 |
|
|
!! magnitude of r squared |
| 588 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
| 589 |
|
|
!! magnitude of vector r between atoms i and j. |
| 590 |
|
|
real ( kind = dp ), intent(out) :: r_ij |
| 591 |
|
|
!! wrap into periodic box. |
| 592 |
|
|
logical, intent(in) :: wrap |
| 593 |
|
|
|
| 594 |
|
|
!--------------- Local Variables--------------------------- |
| 595 |
|
|
!! Distance between i and j |
| 596 |
|
|
real( kind = dp ) :: d(3) |
| 597 |
|
|
!---------------- END DECLARATIONS------------------------- |
| 598 |
|
|
|
| 599 |
|
|
|
| 600 |
|
|
! Find distance between i and j |
| 601 |
|
|
d(1:3) = q_i(1:3) - q_j(1:3) |
| 602 |
|
|
|
| 603 |
|
|
! Wrap back into periodic box if necessary |
| 604 |
|
|
if ( wrap ) then |
| 605 |
|
|
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 606 |
|
|
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 607 |
|
|
end if |
| 608 |
chuckv |
292 |
|
| 609 |
chuckv |
295 |
! Find Magnitude of the vector |
| 610 |
|
|
r_sq = dot_product(d,d) |
| 611 |
|
|
r_ij = sqrt(r_sq) |
| 612 |
chuckv |
292 |
|
| 613 |
chuckv |
295 |
! Set each component for force calculation |
| 614 |
|
|
rx_ij = d(1) |
| 615 |
|
|
ry_ij = d(2) |
| 616 |
|
|
rz_ij = d(3) |
| 617 |
chuckv |
292 |
|
| 618 |
|
|
|
| 619 |
chuckv |
295 |
end subroutine get_interatomic_vector |
| 620 |
chuckv |
292 |
|
| 621 |
chuckv |
295 |
subroutine zero_module_variables() |
| 622 |
chuckv |
292 |
|
| 623 |
chuckv |
295 |
#ifndef IS_MPI |
| 624 |
chuckv |
292 |
|
| 625 |
chuckv |
295 |
pe = 0.0E0_DP |
| 626 |
|
|
tauTemp = 0.0_dp |
| 627 |
|
|
fTemp = 0.0_dp |
| 628 |
|
|
tTemp = 0.0_dp |
| 629 |
chuckv |
292 |
#else |
| 630 |
chuckv |
295 |
qRow = 0.0_dp |
| 631 |
|
|
qCol = 0.0_dp |
| 632 |
|
|
|
| 633 |
|
|
muRow = 0.0_dp |
| 634 |
|
|
muCol = 0.0_dp |
| 635 |
|
|
|
| 636 |
|
|
u_lRow = 0.0_dp |
| 637 |
|
|
u_lCol = 0.0_dp |
| 638 |
|
|
|
| 639 |
|
|
ARow = 0.0_dp |
| 640 |
|
|
ACol = 0.0_dp |
| 641 |
|
|
|
| 642 |
|
|
fRow = 0.0_dp |
| 643 |
|
|
fCol = 0.0_dp |
| 644 |
|
|
|
| 645 |
|
|
|
| 646 |
|
|
tRow = 0.0_dp |
| 647 |
|
|
tCol = 0.0_dp |
| 648 |
|
|
|
| 649 |
|
|
|
| 650 |
chuckv |
292 |
|
| 651 |
chuckv |
295 |
eRow = 0.0_dp |
| 652 |
|
|
eCol = 0.0_dp |
| 653 |
|
|
eTemp = 0.0_dp |
| 654 |
|
|
#endif |
| 655 |
chuckv |
292 |
|
| 656 |
chuckv |
295 |
end subroutine zero_module_variables |
| 657 |
chuckv |
292 |
|
| 658 |
chuckv |
295 |
#ifdef IS_MPI |
| 659 |
|
|
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 660 |
|
|
!! We don't want 2 processors doing the same i j pair twice. |
| 661 |
|
|
!! Also checks to see if i and j are the same particle. |
| 662 |
|
|
function mpi_cycle_jLoop(i,j) result(do_cycle) |
| 663 |
|
|
!--------------- Arguments-------------------------- |
| 664 |
|
|
! Index i |
| 665 |
|
|
integer,intent(in) :: i |
| 666 |
|
|
! Index j |
| 667 |
|
|
integer,intent(in) :: j |
| 668 |
|
|
! Result do_cycle |
| 669 |
|
|
logical :: do_cycle |
| 670 |
|
|
!--------------- Local variables-------------------- |
| 671 |
|
|
integer :: tag_i |
| 672 |
|
|
integer :: tag_j |
| 673 |
|
|
!--------------- END DECLARATIONS------------------ |
| 674 |
|
|
tag_i = tagRow(i) |
| 675 |
|
|
tag_j = tagColumn(j) |
| 676 |
chuckv |
292 |
|
| 677 |
chuckv |
295 |
do_cycle = .false. |
| 678 |
chuckv |
292 |
|
| 679 |
chuckv |
295 |
if (tag_i == tag_j) then |
| 680 |
|
|
do_cycle = .true. |
| 681 |
|
|
return |
| 682 |
|
|
end if |
| 683 |
|
|
|
| 684 |
|
|
if (tag_i < tag_j) then |
| 685 |
|
|
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
| 686 |
|
|
return |
| 687 |
|
|
else |
| 688 |
|
|
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 689 |
|
|
endif |
| 690 |
|
|
end function mpi_cycle_jLoop |
| 691 |
|
|
#endif |
| 692 |
|
|
|
| 693 |
chuckv |
292 |
end module do_Forces |
